FMO DATABASE

FMODB ID: 1YJ5Z

Calculation Name: 2QZ9-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QZ9

Chain ID: A

ChEMBL ID:

UniProt ID: P23247

Base Structure: X-ray

Registration Date: 2025-10-04

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	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5168433.041178
FMO2-HF: Nuclear repulsion	5037473.003097
FMO2-HF: Total energy	-130960.038081
FMO2-MP2: Total energy	-131341.941605

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-274.628	-272.079	0.021	-1.256	-1.313	-0.007

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

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 : 0.902

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	GLN	0	-0.037	-0.013	3.264	-12.737	-10.246	0.022	-1.250	-1.262	-0.007
29	A	31	PRO	0	-0.014	-0.001	4.594	-0.244	-0.186	-0.001	-0.006	-0.051	0.000
4	A	6	PHE	0	0.035	0.017	5.839	2.331	2.331	0.000	0.000	0.000	0.000
5	A	7	ASN	0	0.032	0.027	9.433	-0.878	-0.878	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.003	0.004	12.022	0.587	0.587	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.025	0.015	14.774	0.789	0.789	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.004	0.005	18.250	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.005	-0.002	20.798	0.552	0.552	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.021	0.001	24.330	0.215	0.215	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.013	-0.005	24.004	0.137	0.137	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.027	0.020	25.345	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.026	-0.012	28.180	0.496	0.496	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.006	-0.010	27.385	-0.343	-0.343	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.043	0.038	24.568	-0.264	-0.264	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.055	0.029	23.389	-0.561	-0.561	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.811	-0.878	22.589	-11.659	-11.659	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.036	0.002	22.617	-0.395	-0.395	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.026	-0.006	19.561	-0.514	-0.514	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.040	-0.006	18.107	-1.015	-1.015	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.955	-0.975	17.939	-14.052	-14.052	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.053	0.020	17.077	-0.875	-0.875	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.012	-0.006	12.962	-1.062	-1.062	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.036	-0.008	13.071	-1.868	-1.868	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.868	-0.914	14.454	-16.115	-16.115	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.779	0.869	13.426	19.658	19.658	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.987	-0.982	9.682	-28.263	-28.263	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.032	0.021	8.492	-4.278	-4.278	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.039	-0.035	6.569	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.997	-0.990	8.300	-32.315	-32.315	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.970	-0.985	9.491	-16.868	-16.868	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.030	-0.020	13.347	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.024	0.010	15.776	1.229	1.229	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.018	-0.014	19.278	0.175	0.175	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.027	0.023	22.212	0.619	0.619	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.006	-0.013	25.118	0.075	0.075	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.078	0.036	28.781	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.766	-0.875	32.014	-8.609	-8.609	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.758	0.861	33.873	8.598	8.598	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.021	-0.012	30.127	0.228	0.228	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.816	-0.884	29.463	-10.937	-10.937	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.061	-0.026	28.996	0.343	0.343	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.864	0.944	28.545	10.924	10.924	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.024	-0.018	25.808	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.015	-0.035	22.511	0.435	0.435	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.817	0.890	21.061	13.835	13.835	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.118	0.062	12.656	0.493	0.493	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.092	0.047	11.163	0.978	0.978	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.014	-0.007	14.954	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.926	0.961	12.965	22.130	22.130	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.031	-0.018	18.521	0.098	0.098	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.050	0.043	18.078	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.833	0.904	21.276	11.820	11.820	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.004	0.006	24.082	-0.307	-0.307	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.002	-0.023	23.267	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.030	-0.027	27.069	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.010	0.002	26.875	-0.222	-0.222	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.941	-0.984	28.656	-9.721	-9.721	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.943	-0.961	29.864	-9.795	-9.795	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.040	-0.017	20.233	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.842	-0.891	22.983	-13.847	-13.847	0.000	0.000	0.000	0.000
63	A	65	TRP	0	0.040	-0.006	21.787	-0.868	-0.868	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.032	-0.033	20.503	-0.821	-0.821	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.077	-0.032	18.173	-0.938	-0.938	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.053	-0.028	15.980	-1.377	-1.377	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.047	0.040	11.420	-0.208	-0.208	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.023	0.012	12.004	0.817	0.817	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.009	-0.007	15.668	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.010	0.013	16.606	0.492	0.492	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.010	-0.001	19.971	0.478	0.478	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.013	-0.014	23.758	0.100	0.100	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.010	0.005	26.330	0.312	0.312	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.017	0.018	29.150	0.408	0.408	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.014	-0.007	31.609	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.911	-0.954	33.075	-8.665	-8.665	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.018	-0.004	30.766	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.009	-0.043	27.849	-0.235	-0.235	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.001	0.007	29.614	-0.216	-0.216	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.851	0.937	32.308	9.582	9.582	0.000	0.000	0.000	0.000
81	A	83	TRP	0	0.038	0.002	27.568	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.013	0.022	25.906	-0.352	-0.352	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.010	-0.013	26.171	-0.375	-0.375	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.016	0.020	27.608	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.009	-0.003	22.717	-0.281	-0.281	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.031	0.014	23.074	-0.521	-0.521	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.996	-0.990	24.235	-11.060	-11.060	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.070	-0.036	23.368	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.027	-0.011	21.101	-0.578	-0.578	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.051	-0.014	18.090	-0.905	-0.905	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.005	-0.001	16.917	0.830	0.830	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.013	-0.009	18.397	-0.551	-0.551	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.016	0.011	16.680	0.240	0.240	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.741	-0.848	21.046	-11.517	-11.517	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.003	0.007	24.466	0.120	0.120	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.094	-0.070	26.166	0.597	0.597	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.020	-0.014	29.566	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.077	-0.024	31.266	0.436	0.436	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.032	0.009	28.387	0.196	0.196	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.809	0.924	28.960	10.479	10.479	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.047	-0.052	30.893	0.020	0.020	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.866	-0.921	31.426	-9.519	-9.519	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.061	-0.045	32.349	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.852	-0.937	30.261	-10.548	-10.548	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.001	0.023	26.255	-0.448	-0.448	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.007	0.027	23.494	0.410	0.410	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.024	-0.016	25.707	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.006	0.004	21.085	0.187	0.187	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.048	0.016	23.747	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.003	0.000	18.844	0.187	0.187	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.766	-0.853	21.011	-14.412	-14.412	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.072	-0.037	23.212	0.530	0.530	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.033	0.003	24.516	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.036	0.027	19.474	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.887	-0.956	20.213	-14.200	-14.200	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.020	-0.012	22.274	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.022	-0.009	16.957	0.145	0.145	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.001	0.002	19.989	-0.356	-0.356	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.903	-0.956	20.946	-12.361	-12.361	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.030	-0.011	17.187	0.368	0.368	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.940	0.962	17.709	16.888	16.888	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.080	-0.024	22.990	0.284	0.284	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.880	0.931	25.305	11.206	11.206	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.045	-0.004	21.825	-0.167	-0.167	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.015	0.000	22.194	-0.316	-0.316	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.028	0.017	18.945	0.168	0.168	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.016	-0.002	23.056	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.005	-0.016	23.098	-0.498	-0.498	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.016	-0.003	25.064	0.504	0.504	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.069	-0.032	28.236	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	133	CYS	0	0.000	0.017	29.289	0.064	0.064	0.000	0.000	0.000	0.000
132	A	134	SER	0	0.011	-0.006	30.360	-0.203	-0.203	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.021	-0.006	31.347	0.087	0.087	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.015	0.007	25.560	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.053	-0.038	28.632	-0.297	-0.297	0.000	0.000	0.000	0.000
136	A	138	MET	0	0.008	0.013	30.101	0.131	0.131	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.008	-0.018	29.821	0.106	0.106	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.012	0.009	25.899	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.010	-0.008	28.647	0.067	0.067	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.011	-0.013	31.808	0.251	0.251	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.823	0.933	27.741	11.269	11.269	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.036	0.011	29.788	0.176	0.176	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.008	-0.007	32.102	0.258	0.258	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.072	-0.068	33.388	0.210	0.210	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.787	-0.886	29.853	-10.445	-10.445	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.044	-0.007	33.553	0.113	0.113	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.067	-0.033	36.160	0.222	0.222	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.041	0.032	37.630	0.242	0.242	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.023	-0.026	36.586	0.135	0.135	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.937	-0.953	39.951	-6.931	-6.931	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.838	0.911	43.031	6.760	6.760	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.045	0.026	37.539	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.041	-0.019	41.863	0.193	0.193	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.024	0.013	38.414	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.024	-0.007	41.808	0.158	0.158	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.013	-0.027	38.246	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.014	-0.011	39.414	0.286	0.286	0.000	0.000	0.000	0.000
158	A	160	GLN	0	0.024	0.020	36.013	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.030	0.008	35.130	0.215	0.215	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.003	-0.013	37.603	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.002	0.004	33.251	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.016	-0.008	34.021	-0.242	-0.242	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.064	-0.029	35.142	0.051	0.051	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.017	0.012	34.163	0.098	0.098	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.841	0.900	30.618	10.360	10.360	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.103	0.053	36.491	0.146	0.146	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.039	0.029	38.757	0.252	0.252	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.042	-0.024	34.682	0.143	0.143	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.882	-0.951	39.333	-8.010	-8.010	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.782	-0.874	41.775	-6.758	-6.758	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.005	0.014	41.337	0.196	0.196	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.019	0.011	42.221	0.174	0.174	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.008	0.000	44.264	0.166	0.166	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.068	0.014	46.888	0.155	0.155	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.019	-0.021	46.509	0.178	0.178	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.021	-0.008	47.993	0.131	0.131	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.841	0.931	49.295	6.625	6.625	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.039	0.022	51.610	0.114	0.114	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.040	-0.018	50.086	0.115	0.115	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.119	-0.060	52.418	0.128	0.128	0.000	0.000	0.000	0.000
181	A	183	GLY	0	-0.002	0.006	55.877	0.083	0.083	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.044	-0.016	55.341	0.084	0.084	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.004	-0.021	56.089	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.008	0.010	51.946	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.919	-0.959	51.489	-6.192	-6.192	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.070	-0.021	49.546	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.079	-0.040	47.242	0.167	0.167	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.028	-0.026	41.513	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.046	-0.022	41.081	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	192	SER	0	0.011	0.006	46.428	0.101	0.101	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.014	-0.012	49.307	0.182	0.182	0.000	0.000	0.000	0.000
192	A	194	GLN	0	0.002	-0.008	49.275	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.004	0.006	44.024	0.016	0.016	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.021	0.009	47.271	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.051	-0.036	48.203	0.138	0.138	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.022	0.001	48.647	0.164	0.164	0.000	0.000	0.000	0.000
197	A	199	CYS	0	-0.014	-0.012	46.959	-0.210	-0.210	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.018	0.016	46.272	0.139	0.139	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.022	-0.004	45.950	-0.186	-0.186	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.014	-0.014	45.567	0.211	0.211	0.000	0.000	0.000	0.000
201	A	203	ILE	0	-0.030	-0.004	39.000	-0.106	-0.106	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.772	-0.877	39.543	-8.056	-8.056	0.000	0.000	0.000	0.000
203	A	205	GLN	0	-0.032	-0.020	42.095	0.282	0.282	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.019	0.001	44.853	-0.115	-0.115	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.004	0.013	43.405	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.907	-0.954	47.668	-6.379	-6.379	0.000	0.000	0.000	0.000
207	A	209	ASN	0	-0.075	-0.060	46.133	0.122	0.122	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.020	-0.008	50.341	0.031	0.031	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.002	0.006	45.189	0.042	0.042	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.057	-0.048	42.710	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.893	0.928	39.765	7.839	7.839	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.842	-0.915	36.262	-9.124	-9.124	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.734	-0.866	38.576	-7.374	-7.374	0.000	0.000	0.000	0.000
214	A	216	MET	0	0.024	0.020	40.157	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.801	0.924	34.877	8.635	8.635	0.000	0.000	0.000	0.000
216	A	218	MET	0	0.020	0.018	35.845	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.025	0.006	36.994	-0.085	-0.085	0.000	0.000	0.000	0.000
218	A	220	TRP	0	0.021	-0.009	37.046	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.724	-0.845	31.448	-10.196	-10.196	0.000	0.000	0.000	0.000
220	A	222	THR	0	0.005	-0.008	32.565	-0.341	-0.341	0.000	0.000	0.000	0.000
221	A	223	GLN	0	-0.072	-0.034	33.857	-0.167	-0.167	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.810	0.901	29.921	10.390	10.390	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.050	-0.022	27.898	-0.227	-0.227	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.009	-0.016	29.514	-0.291	-0.291	0.000	0.000	0.000	0.000
225	A	227	ASN	0	-0.051	-0.006	31.442	0.037	0.037	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.745	-0.822	33.365	-8.117	-8.117	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.019	-0.019	36.914	0.059	0.059	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.112	-0.085	39.903	0.276	0.276	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.016	0.025	36.073	0.156	0.156	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.043	-0.018	40.640	0.069	0.069	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.025	0.006	38.646	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.040	-0.016	41.985	0.138	0.138	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.012	0.007	40.783	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.051	-0.028	42.905	0.260	0.260	0.000	0.000	0.000	0.000
235	A	237	CYS	0	-0.030	-0.014	39.478	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.022	-0.005	42.436	0.162	0.162	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.879	0.957	37.508	7.973	7.973	0.000	0.000	0.000	0.000
238	A	240	VAL	0	0.057	0.014	41.026	0.241	0.241	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.018	-0.006	42.283	-0.157	-0.157	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.006	0.002	37.637	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	PHE	0	-0.006	-0.001	36.928	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	244	TYR	0	0.015	-0.006	32.384	-0.064	-0.064	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.087	0.055	32.180	0.160	0.160	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.030	-0.006	33.056	0.469	0.469	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.053	0.030	34.408	-0.184	-0.184	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.813	-0.914	34.909	-9.012	-9.012	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.048	-0.014	38.538	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.009	-0.001	37.191	0.074	0.074	0.000	0.000	0.000	0.000
249	A	251	HIS	0	0.017	0.002	40.677	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	252	VAL	0	0.002	0.002	38.835	0.011	0.011	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.808	-0.887	42.164	-6.707	-6.707	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.017	-0.025	40.417	-0.081	-0.081	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.814	0.908	41.248	7.728	7.728	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.013	0.007	42.636	0.188	0.188	0.000	0.000	0.000	0.000
255	A	257	PRO	0	-0.017	-0.011	43.527	-0.095	-0.095	0.000	0.000	0.000	0.000
256	A	258	ILE	0	-0.006	0.004	38.514	-0.104	-0.104	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.817	-0.898	42.843	-7.059	-7.059	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.018	-0.012	41.416	-0.226	-0.226	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.899	-0.960	40.322	-7.812	-7.812	0.000	0.000	0.000	0.000
260	A	262	GLN	0	-0.002	0.005	39.000	-0.092	-0.092	0.000	0.000	0.000	0.000
261	A	263	VAL	0	0.008	-0.002	36.742	-0.269	-0.269	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.054	-0.016	35.569	-0.303	-0.303	0.000	0.000	0.000	0.000
263	A	265	ASP	-1	-0.828	-0.903	34.763	-8.834	-8.834	0.000	0.000	0.000	0.000
264	A	266	MET	0	-0.058	-0.028	32.582	-0.333	-0.333	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.033	-0.004	30.987	-0.393	-0.393	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.836	-0.897	30.222	-9.558	-9.558	0.000	0.000	0.000	0.000
267	A	269	GLN	0	-0.077	-0.034	28.887	0.009	0.009	0.000	0.000	0.000	0.000
268	A	270	THR	0	-0.032	-0.014	26.523	-0.348	-0.348	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.909	-0.954	21.475	-14.262	-14.262	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.016	-0.017	23.210	0.033	0.033	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.036	-0.018	23.768	0.355	0.355	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.884	-0.917	27.565	-10.856	-10.856	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.032	-0.017	29.647	0.282	0.282	0.000	0.000	0.000	0.000
274	A	276	PHE	0	-0.028	-0.007	32.581	0.092	0.092	0.000	0.000	0.000	0.000
275	A	277	ARG	1	0.815	0.849	35.863	8.842	8.842	0.000	0.000	0.000	0.000
276	A	278	GLY	0	-0.021	-0.015	39.393	0.100	0.100	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.055	-0.037	43.180	0.060	0.060	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.834	-0.891	38.894	-8.195	-8.195	0.000	0.000	0.000	0.000
279	A	281	PHE	0	-0.069	-0.054	38.435	0.033	0.033	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.036	0.064	34.269	0.066	0.066	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.020	-0.037	36.239	0.254	0.254	0.000	0.000	0.000	0.000
282	A	284	GLN	0	-0.026	-0.038	35.037	-0.039	-0.039	0.000	0.000	0.000	0.000
283	A	285	VAL	0	-0.031	-0.017	34.642	-0.205	-0.205	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.776	0.873	35.655	8.364	8.364	0.000	0.000	0.000	0.000
285	A	287	ASP	-1	-0.785	-0.869	33.201	-9.079	-9.079	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.027	0.019	30.904	-0.368	-0.368	0.000	0.000	0.000	0.000
287	A	289	GLY	0	-0.008	0.003	29.709	-0.353	-0.353	0.000	0.000	0.000	0.000
288	A	290	GLY	0	-0.008	-0.013	26.910	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.821	0.912	25.406	10.402	10.402	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.749	-0.897	19.486	-15.460	-15.460	0.000	0.000	0.000	0.000
291	A	293	HIS	0	-0.090	-0.051	22.514	-0.831	-0.831	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.044	-0.018	24.674	0.366	0.366	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.011	0.006	28.116	0.023	0.023	0.000	0.000	0.000	0.000
294	A	296	VAL	0	0.028	0.003	31.143	0.224	0.224	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.071	0.033	34.260	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.873	0.929	37.705	7.312	7.312	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.035	0.039	37.100	0.202	0.202	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.872	0.935	40.510	7.326	7.326	0.000	0.000	0.000	0.000
299	A	301	ASN	0	0.048	0.015	43.847	-0.200	-0.200	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.856	-0.899	46.097	-6.512	-6.512	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.049	-0.032	48.045	0.073	0.073	0.000	0.000	0.000	0.000
302	A	304	SER	0	-0.143	-0.087	50.562	0.157	0.157	0.000	0.000	0.000	0.000
303	A	305	HIS	0	0.028	0.016	48.898	0.096	0.096	0.000	0.000	0.000	0.000
304	A	306	HIS	0	-0.043	-0.029	49.300	0.092	0.092	0.000	0.000	0.000	0.000
305	A	307	SER	0	-0.026	-0.009	45.582	0.031	0.031	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.039	0.039	45.217	-0.133	-0.133	0.000	0.000	0.000	0.000
307	A	309	ILE	0	0.004	0.006	39.961	0.035	0.035	0.000	0.000	0.000	0.000
308	A	310	ASN	0	-0.017	-0.016	42.368	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.011	-0.010	36.030	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	312	TRP	0	-0.094	-0.043	38.421	0.195	0.195	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.040	0.018	32.910	-0.145	-0.145	0.000	0.000	0.000	0.000
312	A	314	VAL	0	-0.025	-0.030	33.451	0.210	0.210	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.059	0.043	28.425	-0.295	-0.295	0.000	0.000	0.000	0.000
314	A	316	ASP	-1	-0.773	-0.873	27.104	-10.919	-10.919	0.000	0.000	0.000	0.000
315	A	317	ASN	0	-0.011	-0.024	27.974	-0.276	-0.276	0.000	0.000	0.000	0.000
316	A	318	VAL	0	-0.040	-0.021	26.336	0.038	0.038	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.815	0.871	21.070	13.666	13.666	0.000	0.000	0.000	0.000
318	A	320	LYS	1	0.783	0.880	21.870	13.648	13.648	0.000	0.000	0.000	0.000
319	A	321	GLY	0	-0.036	-0.024	24.646	-0.045	-0.045	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.001	-0.019	25.257	0.323	0.323	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.010	0.010	21.329	-0.495	-0.495	0.000	0.000	0.000	0.000
322	A	324	THR	0	-0.009	-0.018	19.022	-0.663	-0.663	0.000	0.000	0.000	0.000
323	A	325	ASN	0	-0.012	0.001	19.010	-0.704	-0.704	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.036	0.013	19.608	-0.508	-0.508	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.004	-0.003	14.098	-0.860	-0.860	0.000	0.000	0.000	0.000
326	A	328	GLN	0	0.023	0.010	14.668	-0.787	-0.787	0.000	0.000	0.000	0.000
327	A	329	ILE	0	-0.023	-0.007	15.771	-0.636	-0.636	0.000	0.000	0.000	0.000
328	A	330	ALA	0	0.013	0.000	13.466	-0.661	-0.661	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.820	-0.887	10.908	-23.851	-23.851	0.000	0.000	0.000	0.000
330	A	332	LEU	0	-0.014	-0.008	11.085	-1.836	-1.836	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.019	-0.003	13.256	-0.462	-0.462	0.000	0.000	0.000	0.000
332	A	334	VAL	0	-0.021	-0.025	8.208	-0.400	-0.400	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.745	0.848	8.835	20.592	20.592	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.814	-0.868	9.846	-22.656	-22.656	0.000	0.000	0.000	0.000
335	A	337	TYR	0	-0.085	-0.050	12.528	2.082	2.082	0.000	0.000	0.000	0.000
336	A	338	PHE	-1	-0.915	-0.932	9.415	-30.694	-30.694	0.000	0.000	0.000	0.000

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