FMO DATABASE

FMODB ID: ZGVZN

Calculation Name: 4A9A-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A9A

Chain ID: A

ChEMBL ID:

UniProt ID: P39729

Base Structure: X-ray

Registration Date: 2025-10-12

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	368
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5517091.272992
FMO2-HF: Nuclear repulsion	5375838.51699
FMO2-HF: Total energy	-141252.756002
FMO2-MP2: Total energy	-141667.886202

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:SER)

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

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.
-69.655	-63.899	14.495	-10.36	-9.889	-0.099

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

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 : 0.895

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	THR	0	-0.005	-0.001	2.616	0.738	3.625	0.777	-1.459	-2.204	0.008
4	A	5	VAL	0	0.099	0.038	2.196	-0.963	0.033	2.176	-1.093	-2.079	-0.009
5	A	6	GLU	-1	-0.828	-0.910	1.761	-113.931	-112.652	11.539	-7.604	-5.213	-0.097
6	A	7	LYS	1	0.920	0.961	5.232	39.767	39.899	-0.001	-0.009	-0.122	0.000
129	A	130	ARG	0	-0.065	-0.021	3.494	2.424	2.886	0.004	-0.195	-0.271	-0.001
7	A	8	ILE	0	0.013	0.012	7.182	3.988	3.988	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.865	0.924	7.592	29.944	29.944	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.021	0.005	9.236	3.040	3.040	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.016	-0.007	11.233	2.633	2.633	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.855	-0.928	12.624	-21.607	-21.607	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.807	-0.891	12.739	-22.838	-22.838	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.933	-0.964	15.111	-16.067	-16.067	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.050	-0.028	17.116	1.152	1.152	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.016	0.004	18.164	0.963	0.963	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.923	0.979	17.689	17.460	17.460	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.035	-0.020	21.043	0.613	0.613	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.008	0.013	23.534	-0.236	-0.236	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.988	0.999	25.127	12.006	12.006	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.044	0.011	28.042	0.368	0.368	0.000	0.000	0.000	0.000
21	A	22	LYS	1	1.019	0.996	30.379	8.544	8.544	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.024	-0.002	31.300	0.080	0.080	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.008	-0.022	25.996	-0.129	-0.129	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.000	0.015	26.055	-0.547	-0.547	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.050	0.020	25.280	-0.419	-0.419	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.011	-0.019	20.155	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.018	0.003	21.722	-0.781	-0.781	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.042	0.027	21.593	-0.535	-0.535	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.063	-0.039	20.450	-0.697	-0.697	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.019	-0.001	16.731	-1.028	-1.028	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.891	0.918	16.782	13.028	13.028	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.017	0.011	17.505	-0.595	-0.595	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.837	0.916	14.232	17.439	17.439	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.001	0.005	12.172	-1.404	-1.404	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.008	-0.006	13.010	-1.050	-1.050	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.792	0.889	13.809	17.275	17.275	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.022	0.010	8.073	-0.565	-0.565	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.888	0.937	9.429	19.746	19.746	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.871	0.936	11.442	18.680	18.680	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.965	-0.985	8.369	-25.196	-25.196	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.013	-0.006	5.411	-0.588	-0.588	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.003	0.005	8.344	0.086	0.086	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.041	-0.024	11.218	1.667	1.667	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.059	-0.026	8.278	0.346	0.346	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.009	-0.017	10.514	-1.170	-1.170	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.014	0.014	13.081	0.601	0.601	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.005	0.010	15.938	1.027	1.027	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.025	0.016	17.811	-0.131	-0.131	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.034	-0.027	18.323	0.402	0.402	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.002	-0.001	20.106	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.040	-0.022	23.130	0.440	0.440	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.006	0.005	20.372	0.111	0.111	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.004	-0.006	18.870	-0.959	-0.959	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.032	0.019	19.886	0.580	0.580	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.018	-0.007	21.444	0.385	0.385	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.055	-0.034	25.246	0.295	0.295	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.076	-0.033	22.059	0.263	0.263	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.798	-0.877	18.651	-16.055	-16.055	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.003	-0.003	21.685	0.090	0.090	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.021	0.022	25.084	0.173	0.173	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.924	0.970	27.472	10.542	10.542	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.008	-0.014	30.330	0.227	0.227	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.002	0.005	33.272	0.338	0.338	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.057	-0.028	34.040	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.012	0.007	32.773	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.021	-0.032	28.893	0.214	0.214	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.017	0.001	29.387	-0.212	-0.212	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.050	0.024	26.090	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.007	-0.006	27.016	0.260	0.260	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.037	0.009	22.503	-0.513	-0.513	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.064	0.013	25.107	0.388	0.388	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.031	0.015	21.963	-0.203	-0.203	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.024	0.015	24.399	0.536	0.536	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.012	0.003	27.498	0.307	0.307	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.086	0.054	31.248	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.016	0.013	34.549	0.168	0.168	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.882	0.933	26.693	12.027	12.027	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.027	0.000	32.414	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.009	-0.015	33.664	0.196	0.196	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.018	-0.005	33.390	0.177	0.177	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.002	0.001	29.666	0.122	0.122	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.048	0.034	34.335	0.161	0.161	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.777	0.879	37.240	7.751	7.751	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.058	-0.029	35.196	0.152	0.152	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.046	-0.040	34.763	0.100	0.100	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.037	0.001	38.151	0.141	0.141	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.034	-0.015	36.903	0.221	0.221	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.966	-0.988	37.725	-8.242	-8.242	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.059	-0.048	33.083	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.913	-0.958	32.374	-9.401	-9.401	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.026	-0.025	31.890	-0.275	-0.275	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.039	0.011	27.078	-0.242	-0.242	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.867	-0.922	26.984	-10.559	-10.559	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.047	-0.013	28.466	-0.146	-0.146	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.955	-0.965	24.301	-12.954	-12.954	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.022	-0.029	19.680	-0.134	-0.134	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.004	0.011	19.361	-0.731	-0.731	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.064	-0.022	19.869	-0.846	-0.846	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.005	-0.012	15.908	-0.313	-0.313	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.015	-0.023	19.832	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.025	0.021	22.709	0.073	0.073	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.021	-0.037	26.463	-0.124	-0.124	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.024	0.028	29.061	0.224	0.224	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.086	0.055	32.208	0.327	0.327	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.102	-0.056	33.765	-0.242	-0.242	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.075	0.053	36.103	0.238	0.238	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.871	0.910	38.925	7.161	7.161	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.037	0.021	40.694	0.120	0.120	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.921	0.969	42.447	6.912	6.912	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.073	0.046	44.971	0.018	0.018	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.023	0.021	39.646	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.922	0.965	38.081	8.085	8.085	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.020	0.004	34.396	-0.131	-0.131	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.019	0.022	29.225	0.146	0.146	0.000	0.000	0.000	0.000
115	A	116	MET	0	0.005	0.010	31.224	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.011	-0.002	25.570	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.794	-0.879	26.547	-12.020	-12.020	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.019	-0.016	21.541	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.013	0.013	21.526	-0.488	-0.488	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.035	0.002	18.035	-0.474	-0.474	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.054	-0.027	16.435	-1.102	-1.102	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.053	-0.027	17.472	-0.472	-0.472	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.796	-0.908	15.353	-19.934	-19.934	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.047	-0.017	12.959	-0.951	-0.951	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.018	-0.007	11.466	-1.643	-1.643	0.000	0.000	0.000	0.000
126	A	127	LYS	0	-0.075	-0.024	11.546	-1.155	-1.155	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.910	-0.957	7.140	-38.190	-38.190	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.036	0.036	6.667	-5.791	-5.791	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.000	-0.019	7.031	1.843	1.843	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.979	0.978	10.715	18.003	18.003	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.056	0.048	11.891	1.406	1.406	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.841	0.886	7.184	31.092	31.092	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.051	-0.030	12.862	0.752	0.752	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.034	0.026	15.782	0.978	0.978	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.023	0.022	12.162	0.902	0.902	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.012	-0.009	16.268	0.820	0.820	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.019	0.018	18.066	0.873	0.873	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.042	0.028	19.269	0.672	0.672	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.785	0.879	16.591	17.053	17.053	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.071	-0.046	20.898	0.528	0.528	0.000	0.000	0.000	0.000
142	A	143	CYS	0	-0.058	-0.010	23.873	0.533	0.533	0.000	0.000	0.000	0.000
143	A	144	ASN	0	-0.013	-0.017	26.241	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.015	0.013	29.030	0.242	0.242	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.009	0.000	23.536	-0.259	-0.259	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.031	0.009	27.942	0.257	0.257	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.010	-0.004	25.969	-0.399	-0.399	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.019	-0.011	28.332	0.398	0.398	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.054	-0.030	27.906	-0.398	-0.398	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.835	-0.920	31.220	-8.926	-8.926	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.031	0.010	33.383	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.013	-0.009	35.937	0.215	0.215	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.860	0.940	30.234	10.289	10.289	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.017	0.022	30.360	-0.469	-0.469	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.016	-0.005	28.979	-0.456	-0.456	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.031	0.021	22.652	-0.127	-0.127	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.015	-0.021	24.472	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.871	0.920	24.415	10.765	10.765	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.008	-0.002	21.992	-0.870	-0.870	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.011	-0.004	18.755	-0.605	-0.605	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.031	0.014	19.776	-0.700	-0.700	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.769	-0.852	20.982	-12.140	-12.140	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.874	0.943	13.759	20.916	20.916	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.885	-0.935	14.576	-22.287	-22.287	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.011	-0.004	16.684	-0.483	-0.483	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.914	-0.966	18.948	-13.496	-13.496	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.027	0.000	15.249	-0.143	-0.143	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.003	-0.006	13.300	-1.039	-1.039	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.027	-0.011	15.343	0.448	0.448	0.000	0.000	0.000	0.000
170	A	171	ILE	0	0.014	0.004	18.191	0.724	0.724	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.713	0.819	19.595	14.328	14.328	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.078	0.035	24.070	0.454	0.454	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.012	0.004	26.660	0.302	0.302	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.976	1.003	26.144	11.892	11.892	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.035	0.020	29.882	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.023	-0.027	28.709	-0.223	-0.223	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.013	0.016	27.860	0.366	0.366	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.796	-0.886	30.915	-8.630	-8.630	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.014	-0.009	29.301	0.175	0.175	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.024	-0.002	31.445	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.035	0.009	27.158	0.018	0.018	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.943	0.973	30.757	8.217	8.217	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.980	0.975	24.265	11.697	11.697	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.817	0.903	31.187	8.630	8.630	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.849	-0.920	32.333	-9.079	-9.079	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.934	0.952	34.173	7.767	7.767	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.001	0.007	36.057	0.038	0.038	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.032	0.038	32.849	0.059	0.059	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.015	-0.009	28.984	0.045	0.045	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.000	0.008	32.947	0.165	0.165	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.007	-0.007	33.853	-0.216	-0.216	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.002	0.007	36.401	0.303	0.303	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.049	-0.048	37.539	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	195	THR	0	0.008	0.007	39.663	0.227	0.227	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.021	0.019	38.828	0.195	0.195	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.005	-0.001	39.585	-0.197	-0.197	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.036	-0.007	34.295	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.042	-0.051	36.399	0.186	0.186	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.084	-0.037	31.415	-0.257	-0.257	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.037	-0.009	28.323	-0.432	-0.432	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.026	0.035	31.519	0.371	0.371	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.007	-0.031	31.677	-0.339	-0.339	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.906	-0.950	30.902	-10.153	-10.153	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.819	-0.919	27.562	-11.402	-11.402	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.017	0.016	27.007	-0.460	-0.460	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.894	0.937	27.767	9.082	9.082	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.003	0.038	24.777	-0.291	-0.291	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.042	0.019	22.540	-0.594	-0.594	0.000	0.000	0.000	0.000
209	A	210	MET	0	0.011	0.005	22.869	-0.513	-0.513	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.035	-0.033	24.332	-0.274	-0.274	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.771	-0.879	17.214	-17.364	-17.364	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.044	-0.059	17.779	-0.816	-0.816	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.786	0.896	18.491	15.433	15.433	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.035	-0.012	22.714	0.405	0.405	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.025	-0.009	25.823	0.400	0.400	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.006	-0.013	28.625	0.198	0.198	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.013	-0.015	29.946	-0.198	-0.198	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.886	-0.914	32.071	-7.969	-7.969	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.010	0.000	29.976	-0.132	-0.132	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.008	-0.005	33.624	0.235	0.235	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.036	0.014	31.007	-0.156	-0.156	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.862	0.915	35.791	8.461	8.461	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.050	-0.010	33.728	0.022	0.022	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.754	-0.859	35.506	-8.892	-8.892	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.009	0.001	30.580	-0.174	-0.174	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.028	0.008	27.048	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.034	-0.005	23.999	-0.175	-0.175	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.841	-0.914	22.088	-14.219	-14.219	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.789	-0.889	23.945	-11.161	-11.161	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.014	-0.008	25.897	0.038	0.038	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.022	-0.018	19.734	-0.166	-0.166	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.757	-0.842	21.817	-14.246	-14.246	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.038	-0.016	23.299	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.057	-0.033	22.070	0.105	0.105	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.783	-0.845	17.072	-17.085	-17.085	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.043	0.034	20.624	-0.329	-0.329	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.014	-0.006	20.778	-0.109	-0.109	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.031	-0.011	17.271	-0.225	-0.225	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.858	0.941	17.654	14.853	14.853	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.839	0.911	21.053	13.883	13.883	0.000	0.000	0.000	0.000
241	A	242	TYR	0	0.044	0.016	23.389	-0.210	-0.210	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.008	0.011	23.892	0.182	0.182	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.008	0.009	28.137	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.004	-0.007	27.866	-0.294	-0.294	0.000	0.000	0.000	0.000
245	A	246	ILE	0	0.026	0.017	29.935	0.284	0.284	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.077	-0.053	27.940	-0.220	-0.220	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.038	0.015	32.208	0.311	0.311	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.021	-0.006	33.664	-0.267	-0.267	0.000	0.000	0.000	0.000
249	A	250	ASN	0	0.039	0.010	35.172	0.522	0.522	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.939	0.964	36.851	8.343	8.343	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.048	0.025	39.363	0.079	0.079	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.887	-0.930	42.055	-7.545	-7.545	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.090	-0.043	41.267	0.058	0.058	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.041	-0.001	40.611	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.008	-0.033	44.699	0.176	0.176	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.008	-0.006	46.964	-0.124	-0.124	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.876	-0.945	48.502	-6.361	-6.361	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.876	-0.914	43.777	-7.334	-7.334	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.013	-0.005	43.546	-0.203	-0.203	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.916	-0.961	44.285	-6.856	-6.856	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.066	-0.038	42.809	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.030	-0.025	38.581	-0.216	-0.216	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.017	-0.034	40.246	-0.208	-0.208	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.885	0.954	42.270	7.190	7.190	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.030	-0.003	35.615	-0.151	-0.151	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.005	-0.010	35.791	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.061	-0.041	33.604	-0.238	-0.238	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.004	0.014	34.730	-0.275	-0.275	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.018	0.008	36.401	0.173	0.173	0.000	0.000	0.000	0.000
270	A	271	PRO	0	-0.005	0.006	37.526	-0.238	-0.238	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.002	0.010	36.661	0.145	0.145	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.001	-0.022	40.219	-0.067	-0.067	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.037	-0.023	37.219	0.151	0.151	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.019	-0.003	40.001	0.038	0.038	0.000	0.000	0.000	0.000
275	A	276	GLN	0	0.003	-0.014	42.623	0.190	0.190	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.826	-0.894	43.433	-7.183	-7.183	0.000	0.000	0.000	0.000
277	A	278	TRP	0	-0.011	-0.016	44.421	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	279	ASN	0	0.059	0.019	42.376	-0.066	-0.066	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.010	-0.003	39.283	-0.233	-0.233	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.864	-0.927	41.442	-7.138	-7.138	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.847	-0.905	41.666	-7.529	-7.529	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.021	-0.007	35.413	-0.149	-0.149	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.001	-0.008	38.148	-0.210	-0.210	0.000	0.000	0.000	0.000
284	A	285	GLN	0	-0.040	-0.020	40.035	0.067	0.067	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.060	0.016	37.561	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.039	-0.015	34.736	-0.249	-0.249	0.000	0.000	0.000	0.000
287	A	288	TRP	0	-0.022	-0.023	36.758	-0.202	-0.202	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.829	-0.915	39.044	-7.471	-7.471	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.805	0.895	32.977	9.069	9.069	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.039	-0.021	32.877	-0.236	-0.236	0.000	0.000	0.000	0.000
291	A	292	ASN	0	-0.065	-0.012	35.687	0.103	0.103	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.004	0.009	36.173	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.003	0.003	39.194	0.146	0.146	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.726	0.829	42.260	6.733	6.733	0.000	0.000	0.000	0.000
295	A	296	ILE	0	0.011	0.006	44.309	0.086	0.086	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.041	-0.042	47.450	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.017	0.006	50.161	0.020	0.020	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.899	0.950	52.318	5.378	5.378	0.000	0.000	0.000	0.000
299	A	300	PRO	0	0.008	0.036	55.885	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.956	0.959	57.931	5.233	5.233	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.012	-0.012	60.530	0.042	0.042	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.038	0.021	61.098	0.019	0.019	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.032	0.012	60.160	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	305	PRO	0	-0.012	-0.015	55.142	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.825	-0.908	52.479	-5.993	-5.993	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.047	-0.036	52.952	0.067	0.067	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.050	-0.027	52.144	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	309	ASP	-1	-0.930	-0.950	49.006	-6.431	-6.431	0.000	0.000	0.000	0.000
309	A	310	PRO	0	-0.040	-0.002	46.555	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.025	-0.009	43.836	-0.162	-0.162	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.019	-0.018	40.084	0.006	0.006	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.045	-0.017	39.037	-0.136	-0.136	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.919	0.957	32.617	9.238	9.238	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.059	0.009	34.956	0.035	0.035	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.951	-0.973	31.158	-9.443	-9.443	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.831	0.924	31.774	8.929	8.929	0.000	0.000	0.000	0.000
317	A	318	CYS	0	0.035	0.026	36.313	0.085	0.085	0.000	0.000	0.000	0.000
318	A	319	SER	0	0.006	-0.013	39.745	0.242	0.242	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.021	0.006	41.771	0.009	0.009	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.930	0.972	40.200	7.453	7.453	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.830	-0.901	37.853	-8.104	-8.104	0.000	0.000	0.000	0.000
322	A	323	PHE	0	0.036	0.012	40.608	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	324	CYS	0	-0.054	-0.033	43.902	0.120	0.120	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.018	-0.026	39.645	0.139	0.139	0.000	0.000	0.000	0.000
325	A	326	GLN	0	-0.056	-0.014	39.222	-0.124	-0.124	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.032	0.012	41.897	0.049	0.049	0.000	0.000	0.000	0.000
327	A	328	HIS	0	0.047	0.015	44.452	0.029	0.029	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.841	0.920	41.516	6.997	6.997	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.012	-0.031	43.488	0.026	0.026	0.000	0.000	0.000	0.000
330	A	331	LEU	0	0.008	0.008	46.931	0.098	0.098	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.022	-0.020	43.121	0.060	0.060	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.873	-0.919	46.263	-6.657	-6.657	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.922	-0.951	48.532	-5.794	-5.794	0.000	0.000	0.000	0.000
334	A	335	PHE	0	0.007	0.006	49.174	0.105	0.105	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.908	0.967	51.275	5.362	5.362	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.045	-0.055	52.153	0.011	0.011	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.036	0.032	50.645	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.044	-0.023	52.592	0.050	0.050	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.016	0.006	50.372	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	341	TYR	0	0.014	-0.004	53.461	0.142	0.142	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.063	0.032	51.714	-0.083	-0.083	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.020	-0.035	48.249	0.095	0.095	0.000	0.000	0.000	0.000
343	A	344	SER	0	-0.006	0.000	47.133	0.050	0.050	0.000	0.000	0.000	0.000
344	A	345	VAL	0	-0.087	-0.039	48.668	0.006	0.006	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.960	0.967	52.023	5.850	5.850	0.000	0.000	0.000	0.000
346	A	347	HIS	0	-0.064	-0.033	54.346	0.162	0.162	0.000	0.000	0.000	0.000
347	A	348	GLN	0	0.008	0.022	54.187	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	349	PRO	0	0.007	0.001	57.238	0.104	0.104	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.005	-0.004	53.228	0.099	0.099	0.000	0.000	0.000	0.000
350	A	351	TYR	0	-0.016	-0.005	54.948	-0.050	-0.050	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.006	0.009	49.694	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.048	0.009	49.284	0.058	0.058	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.013	-0.010	44.625	-0.111	-0.111	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.049	-0.027	42.947	-0.093	-0.093	0.000	0.000	0.000	0.000
355	A	356	HIS	0	-0.029	-0.006	43.360	-0.106	-0.106	0.000	0.000	0.000	0.000
356	A	357	ILE	0	0.001	-0.009	40.056	-0.089	-0.089	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.026	-0.012	43.311	0.156	0.156	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.832	-0.906	43.333	-6.952	-6.952	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.753	-0.860	43.847	-6.997	-6.997	0.000	0.000	0.000	0.000
360	A	361	GLU	-1	-0.845	-0.884	45.625	-6.295	-6.295	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.770	-0.843	48.048	-6.335	-6.335	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.031	-0.023	49.932	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.008	-0.008	49.067	0.071	0.071	0.000	0.000	0.000	0.000
364	A	365	THR	0	-0.062	-0.035	52.323	0.063	0.063	0.000	0.000	0.000	0.000
365	A	366	ILE	0	0.018	0.003	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.066	-0.032	52.856	0.127	0.127	0.000	0.000	0.000	0.000
367	A	368	LYS	1	0.956	0.973	54.184	5.481	5.481	0.000	0.000	0.000	0.000
368	A	369	LYS	0	0.019	0.023	53.267	0.422	0.422	0.000	0.000	0.000	0.000

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