FMO DATABASE

FMODB ID: JYKG9

Calculation Name: 4P2C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4P2C

Chain ID: A

ChEMBL ID:

UniProt ID: R9VYW2

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3800571.072388
FMO2-HF: Nuclear repulsion	3691624.878718
FMO2-HF: Total energy	-108946.19367
FMO2-MP2: Total energy	-109265.429461

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
21.603	34.097	7.855	-8.598	-11.749	-0.047

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.905

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.005	-0.003	2.187	-20.608	-16.282	4.166	-4.389	-4.102	-0.039
4	A	4	THR	0	0.048	0.017	5.237	3.745	3.785	-0.001	-0.002	-0.036	0.000
24	A	24	ILE	0	-0.072	-0.037	4.495	-2.814	-2.650	-0.001	-0.014	-0.149	0.000
44	A	44	THR	0	-0.007	-0.019	4.635	-1.336	-1.239	-0.001	-0.001	-0.094	0.000
48	A	48	SER	0	-0.017	0.010	3.315	-2.223	-1.390	0.043	-0.299	-0.576	0.002
49	A	49	TYR	0	0.036	0.015	4.005	0.758	1.401	0.001	-0.102	-0.542	0.000
50	A	50	ILE	0	-0.036	-0.026	2.235	-17.204	-13.652	2.552	-2.430	-3.675	-0.026
51	A	51	SER	0	0.019	-0.007	3.668	6.033	6.455	0.002	-0.082	-0.342	0.000
73	A	73	ARG	1	0.794	0.895	2.573	32.311	34.728	1.094	-1.279	-2.233	0.016
5	A	5	ILE	0	-0.035	-0.025	9.067	-0.148	-0.148	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.791	-0.850	12.135	-18.080	-18.080	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.027	-0.036	14.902	0.908	0.908	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.028	-0.007	18.379	1.286	1.286	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.003	-0.002	19.998	0.971	0.971	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.024	0.015	20.121	-0.671	-0.671	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.045	0.005	20.403	-0.619	-0.619	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.033	0.026	16.716	-0.564	-0.564	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.008	0.003	15.295	-1.162	-1.162	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.007	-0.019	15.162	-1.098	-1.098	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.021	-0.013	14.687	-0.570	-0.570	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.007	0.018	11.117	-1.982	-1.982	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.011	0.000	10.452	-2.487	-2.487	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.010	-0.003	11.625	-1.029	-1.029	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.017	-0.004	8.969	-1.285	-1.285	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.009	-0.003	6.344	-3.058	-3.058	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.794	0.864	7.903	18.494	18.494	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.015	-0.008	10.478	0.988	0.988	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.007	0.010	5.175	-0.241	-0.241	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.004	0.000	7.386	2.477	2.477	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.076	0.043	11.021	-0.280	-0.280	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.049	-0.032	14.230	0.537	0.537	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.018	0.013	17.596	0.229	0.229	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.873	-0.934	20.532	-11.384	-11.384	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.034	-0.019	23.485	0.518	0.518	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.065	-0.041	22.765	0.380	0.380	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.049	0.022	22.597	-0.911	-0.911	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.015	-0.021	24.180	0.564	0.564	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.025	0.028	25.286	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.016	0.005	20.545	-0.248	-0.248	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.071	-0.030	20.137	-0.842	-0.842	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.047	0.004	18.494	0.637	0.637	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.006	0.013	19.001	-0.410	-0.410	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.001	-0.019	13.743	0.648	0.648	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.016	0.011	14.933	-0.181	-0.181	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.026	-0.014	9.156	-1.086	-1.086	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.000	-0.005	8.198	2.762	2.762	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.042	0.021	8.633	-1.669	-1.669	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.017	0.026	6.960	0.424	0.424	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.019	0.013	7.628	-1.259	-1.259	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.046	0.010	8.946	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.011	0.001	5.883	-3.640	-3.640	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.009	-0.008	7.629	3.624	3.624	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.026	-0.014	10.777	-0.542	-0.542	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.971	0.997	10.532	25.391	25.391	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.086	0.065	15.542	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.081	-0.057	19.038	0.280	0.280	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.857	-0.943	21.463	-13.805	-13.805	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.080	-0.025	22.975	0.653	0.653	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.009	-0.008	24.346	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.059	-0.030	24.713	0.501	0.501	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.873	-0.931	19.704	-16.107	-16.107	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.885	0.957	21.527	11.933	11.933	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.023	-0.038	20.498	0.083	0.083	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.795	-0.894	16.281	-19.974	-19.974	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.068	-0.035	15.751	-1.081	-1.081	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.016	15.324	-0.328	-0.328	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.752	0.840	7.002	37.876	37.876	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.004	0.012	10.855	1.779	1.779	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.018	0.001	7.417	-4.249	-4.249	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.018	-0.008	7.445	3.377	3.377	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.798	-0.912	6.960	-24.834	-24.834	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.023	0.010	6.558	0.390	0.390	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.016	0.008	9.457	1.297	1.297	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.002	0.007	8.994	0.963	0.963	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.014	-0.012	11.589	1.113	1.113	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.027	-0.018	11.780	-1.629	-1.629	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.048	0.028	11.001	1.305	1.305	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.010	-0.006	12.683	1.452	1.452	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.047	-0.010	12.716	-1.681	-1.681	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.010	-0.003	11.103	0.723	0.723	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.076	0.041	14.017	-0.626	-0.626	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.006	-0.033	13.457	0.376	0.376	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.020	0.013	16.142	0.272	0.272	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.025	0.004	19.961	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.005	0.004	15.237	0.154	0.154	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.036	0.023	17.412	0.284	0.284	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.021	-0.014	11.736	-0.861	-0.861	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.003	0.005	14.947	1.079	1.079	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.864	0.928	13.759	17.336	17.336	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.026	0.000	16.136	0.986	0.986	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.026	0.004	17.925	-0.433	-0.433	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.817	-0.893	18.601	-15.216	-15.216	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.033	-0.021	12.441	-0.680	-0.680	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.016	-0.013	14.569	-1.028	-1.028	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.022	0.000	12.173	0.279	0.279	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.010	0.015	8.921	-0.981	-0.981	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.021	-0.016	9.632	1.378	1.378	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.009	0.015	7.914	-1.932	-1.932	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.032	-0.003	7.919	2.312	2.312	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.007	0.008	10.910	-0.803	-0.803	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.035	-0.011	12.030	1.108	1.108	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.028	0.017	14.434	0.317	0.317	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.029	-0.017	14.735	-0.878	-0.878	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.032	-0.006	16.753	0.873	0.873	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.000	-0.005	18.788	-0.653	-0.653	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.069	-0.027	19.793	0.534	0.534	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.019	-0.008	22.043	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.002	0.006	23.656	0.131	0.131	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.751	-0.828	21.136	-12.929	-12.929	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.058	-0.066	17.645	0.105	0.105	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.078	-0.045	19.600	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.050	-0.006	22.006	0.410	0.410	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.007	-0.003	23.462	0.200	0.200	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.019	-0.020	24.398	0.599	0.599	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.011	0.001	21.743	0.346	0.346	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.036	0.004	24.940	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.931	0.983	27.790	9.585	9.585	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.008	-0.006	26.619	0.331	0.331	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.027	-0.002	27.206	0.088	0.088	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.066	-0.052	29.239	0.365	0.365	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.060	-0.008	27.056	0.195	0.195	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.879	-0.944	28.903	-9.810	-9.810	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.866	0.919	22.176	12.490	12.490	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.030	0.020	27.256	0.177	0.177	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.018	0.015	29.984	0.199	0.199	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.074	-0.028	23.389	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.022	0.022	27.807	-0.321	-0.321	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.042	-0.031	22.314	-0.314	-0.314	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.041	0.014	25.746	0.163	0.163	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.921	0.942	22.510	12.910	12.910	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.049	0.032	24.913	-0.478	-0.478	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.011	0.000	25.848	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.020	0.016	19.991	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.061	0.038	22.242	-0.492	-0.492	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.038	-0.013	24.284	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.038	-0.043	21.782	0.092	0.092	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.046	0.010	18.498	-0.350	-0.350	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.017	0.006	21.412	-0.205	-0.205	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.001	0.008	24.491	0.049	0.049	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.052	-0.033	18.042	0.058	0.058	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.085	-0.035	19.698	-0.803	-0.803	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.905	-0.954	22.204	-11.265	-11.265	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.092	-0.028	21.501	0.439	0.439	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.000	-0.002	22.896	-0.321	-0.321	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.028	0.021	23.991	0.415	0.415	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.019	-0.010	23.153	-0.480	-0.480	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.012	-0.014	24.210	0.065	0.065	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.036	0.028	21.072	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.062	0.035	25.088	0.331	0.331	0.000	0.000	0.000	0.000
152	A	152	ARG	1	1.019	1.013	26.666	8.914	8.914	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.975	-0.998	27.687	-10.325	-10.325	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.058	0.028	22.697	-0.318	-0.318	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.003	-0.012	22.486	-0.708	-0.708	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.902	0.952	23.665	10.152	10.152	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.005	0.016	21.480	-0.206	-0.206	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.036	0.024	17.755	-0.686	-0.686	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.012	0.001	19.252	-0.549	-0.549	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.921	0.964	21.248	11.837	11.837	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.061	0.018	16.186	-0.395	-0.395	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.000	0.021	15.840	-1.062	-1.062	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.041	-0.030	16.601	-0.384	-0.384	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.001	0.003	17.076	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.006	-0.003	12.156	-1.104	-1.104	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.027	0.015	12.458	-0.203	-0.203	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.018	0.014	13.393	0.201	0.201	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.048	0.035	15.970	0.552	0.552	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.017	0.000	9.600	0.082	0.082	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.859	0.942	13.739	18.294	18.294	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.015	0.005	16.135	0.593	0.593	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.856	0.913	18.170	15.033	15.033	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.013	-0.007	20.531	0.103	0.103	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.032	0.017	20.097	0.120	0.120	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.033	0.029	17.122	-0.967	-0.967	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.757	0.866	20.001	11.878	11.878	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.817	-0.906	23.536	-10.959	-10.959	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.017	0.006	19.864	0.351	0.351	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.907	0.956	21.458	13.746	13.746	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.023	0.001	23.052	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.074	-0.025	24.739	0.339	0.339	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.027	-0.018	20.082	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.015	0.001	24.312	-0.271	-0.271	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.905	-0.944	27.065	-9.944	-9.944	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.006	-0.010	30.356	0.159	0.159	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.004	0.002	29.949	-0.410	-0.410	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.023	-0.023	29.258	0.218	0.218	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.043	-0.013	28.878	0.118	0.118	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.026	0.027	23.828	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.027	27.783	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.019	0.009	22.576	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.044	0.003	27.219	0.457	0.457	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.039	-0.008	28.676	-0.296	-0.296	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.874	-0.916	29.322	-10.401	-10.401	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.783	-0.880	24.617	-12.017	-12.017	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.020	-0.010	24.599	-0.559	-0.559	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.768	-0.877	25.869	-10.228	-10.228	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.007	0.013	23.608	-0.141	-0.141	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.119	-0.071	21.325	-0.438	-0.438	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.051	-0.015	22.446	-0.336	-0.336	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.021	-0.023	25.035	0.260	0.260	0.000	0.000	0.000	0.000
202	A	202	TRP	0	0.025	0.009	14.190	0.180	0.180	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.031	0.031	20.022	-0.248	-0.248	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.827	0.881	21.005	10.317	10.317	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.020	-0.020	22.394	0.198	0.198	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.030	-0.039	18.799	-0.270	-0.270	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.005	-0.009	20.773	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.022	-0.005	22.915	0.252	0.252	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.015	-0.015	22.253	0.236	0.236	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.010	0.010	20.842	0.166	0.166	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.873	-0.932	23.460	-10.543	-10.543	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.112	-0.047	26.731	0.421	0.421	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.864	0.916	26.264	10.385	10.385	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.056	0.034	30.372	0.274	0.274	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.814	-0.900	32.176	-8.924	-8.924	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.033	-0.013	34.096	0.210	0.210	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.030	0.027	32.925	-0.283	-0.283	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.001	-0.006	28.011	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.891	0.952	31.394	8.657	8.657	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.051	0.024	27.240	0.107	0.107	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.025	0.010	30.382	-0.156	-0.156	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.832	0.901	31.689	9.345	9.345	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.014	0.026	27.304	0.137	0.137	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.009	-0.022	31.329	0.254	0.254	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.008	0.013	25.763	-0.174	-0.174	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.047	0.004	31.076	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.023	0.014	32.306	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.091	0.054	27.036	-0.233	-0.233	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.019	0.005	27.934	-0.333	-0.333	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.026	-0.002	28.373	-0.225	-0.225	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.015	0.024	24.314	-0.323	-0.323	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	0.016	22.532	-0.488	-0.488	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.006	0.012	23.332	-0.580	-0.580	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.017	-0.005	24.367	-0.100	-0.100	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.004	-0.014	19.973	-0.526	-0.526	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.071	-0.035	16.798	0.143	0.143	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.021	-0.006	12.667	-0.501	-0.501	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.015	0.007	15.712	0.660	0.660	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.007	-0.006	13.856	-0.978	-0.978	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.030	-0.030	13.132	1.368	1.368	0.000	0.000	0.000	0.000
241	A	241	CYS	0	0.016	0.001	15.386	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	HIS	-1	-0.892	-0.923	16.557	-14.050	-14.050	0.000	0.000	0.000	0.000
243	A	259	GLU	0	-0.051	-0.039	18.193	0.437	0.437	0.000	0.000	0.000	0.000
244	A	261	GLN	0	0.000	0.011	20.715	0.156	0.156	0.000	0.000	0.000	0.000
245	A	262	ILE	0	-0.059	-0.017	24.237	0.005	0.005	0.000	0.000	0.000	0.000
246	A	263	THR	0	0.015	-0.009	27.273	0.086	0.086	0.000	0.000	0.000	0.000
247	A	264	GLY	0	-0.002	0.016	29.970	0.159	0.159	0.000	0.000	0.000	0.000
248	A	265	ASP	-1	-0.863	-0.928	28.607	-9.155	-9.155	0.000	0.000	0.000	0.000
249	A	266	ARG	1	0.897	0.945	28.924	8.124	8.124	0.000	0.000	0.000	0.000
250	A	267	PRO	0	0.059	0.035	26.622	0.077	0.077	0.000	0.000	0.000	0.000
251	A	268	VAL	0	0.036	0.015	28.674	0.065	0.065	0.000	0.000	0.000	0.000
252	A	269	ILE	0	-0.055	-0.027	31.330	0.272	0.272	0.000	0.000	0.000	0.000
253	A	270	LYS	1	0.855	0.939	35.014	8.283	8.283	0.000	0.000	0.000	0.000
254	A	271	ILE	0	-0.015	-0.012	36.254	0.228	0.228	0.000	0.000	0.000	0.000
255	A	272	THR	0	-0.003	-0.009	39.233	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	273	ASN	0	0.014	-0.003	37.419	-0.076	-0.076	0.000	0.000	0.000	0.000
257	A	274	THR	0	-0.018	-0.001	34.997	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	275	LEU	0	0.012	0.012	29.104	0.208	0.208	0.000	0.000	0.000	0.000
259	A	276	TRP	0	0.024	0.000	32.150	-0.199	-0.199	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.677	-0.787	28.612	-9.993	-9.993	0.000	0.000	0.000	0.000
261	A	278	SER	0	-0.070	-0.038	31.269	0.289	0.289	0.000	0.000	0.000	0.000
262	A	279	ASN	0	0.005	-0.016	30.028	0.188	0.188	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.026	-0.040	32.044	0.225	0.225	0.000	0.000	0.000	0.000
264	A	281	ALA	0	0.004	0.009	34.486	0.216	0.216	0.000	0.000	0.000	0.000
265	A	282	ALA	0	0.033	0.013	36.406	0.227	0.227	0.000	0.000	0.000	0.000
266	A	283	ALA	0	-0.023	-0.011	36.395	0.213	0.213	0.000	0.000	0.000	0.000
267	A	284	PHE	0	-0.053	-0.028	38.125	0.115	0.115	0.000	0.000	0.000	0.000
268	A	285	LEU	0	0.006	0.008	40.427	0.188	0.188	0.000	0.000	0.000	0.000
269	A	286	ASN	0	0.028	0.033	40.696	0.179	0.179	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.847	0.925	41.497	7.140	7.140	0.000	0.000	0.000	0.000
271	A	288	LYS	1	0.992	1.007	46.761	6.053	6.053	0.000	0.000	0.000	0.000
272	A	289	SER	0	0.033	-0.003	50.148	0.004	0.004	0.000	0.000	0.000	0.000
273	A	290	GLN	0	0.010	0.015	51.760	0.029	0.029	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.069	0.017	54.063	0.021	0.021	0.000	0.000	0.000	0.000
275	A	292	LEU	0	0.007	0.015	53.937	0.048	0.048	0.000	0.000	0.000	0.000
276	A	293	TYR	0	-0.043	-0.020	49.587	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	294	THR	0	-0.056	-0.032	56.442	0.040	0.040	0.000	0.000	0.000	0.000
278	A	295	THR	0	-0.091	-0.055	58.276	0.073	0.073	0.000	0.000	0.000	0.000
279	A	296	GLY	-1	-0.908	-0.933	58.514	-5.154	-5.154	0.000	0.000	0.000	0.000

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