FMO DATABASE

FMODB ID: 1995Z

Calculation Name: 2P4H-X-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P4H

Chain ID: X

ChEMBL ID:

UniProt ID: Q40316

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4862470.034323
FMO2-HF: Nuclear repulsion	4738159.705392
FMO2-HF: Total energy	-124310.328931
FMO2-MP2: Total energy	-124674.218882

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-343.593	-325.018	21.956	-18.513	-22.018	-0.226

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.678 / q_NPA : 1.842

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	7	ARG	1	0.893	0.956	3.854	48.099	50.103	-0.027	-1.152	-0.825	0.001
24	A	28	ASN	0	-0.048	-0.025	2.392	-12.553	-11.426	0.234	-0.416	-0.944	-0.002
25	A	29	GLY	0	-0.014	-0.004	2.489	-36.286	-32.643	3.203	-3.065	-3.782	-0.040
26	A	30	TYR	0	-0.125	-0.096	1.938	-49.109	-43.038	12.452	-7.847	-10.676	-0.096
27	A	31	SER	0	-0.059	-0.026	3.611	14.871	15.093	0.012	0.020	-0.254	0.000
235	A	239	ILE	0	0.005	0.001	4.019	-2.419	-2.265	-0.001	-0.012	-0.140	0.000
239	A	243	GLU	-1	-0.883	-0.930	2.000	-170.555	-165.201	6.083	-6.041	-5.397	-0.089
4	A	8	VAL	0	0.053	0.034	6.199	1.428	1.428	0.000	0.000	0.000	0.000
5	A	9	CYS	0	0.001	0.012	8.748	2.354	2.354	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.014	0.013	11.380	0.244	0.244	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.021	-0.012	13.970	1.675	1.675	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.000	0.011	17.793	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	13	GLY	0	-0.004	0.000	17.234	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.035	-0.076	18.192	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.008	0.003	20.769	1.131	1.131	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.010	0.004	19.716	-1.618	-1.618	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.051	0.027	15.490	-1.185	-1.185	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.053	0.031	15.749	-2.374	-2.374	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.036	-0.031	15.065	-2.647	-2.647	0.000	0.000	0.000	0.000
16	A	20	TRP	0	0.013	-0.017	12.570	-1.083	-1.083	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.016	0.009	10.958	-3.818	-3.818	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.039	-0.011	10.353	-5.134	-5.134	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.830	0.913	10.502	39.682	39.682	0.000	0.000	0.000	0.000
20	A	24	SER	0	0.047	0.032	8.368	-6.006	-6.006	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.009	-0.004	5.834	-9.786	-9.786	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.052	-0.018	5.613	-12.847	-12.847	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.853	-0.910	7.406	-54.554	-54.554	0.000	0.000	0.000	0.000
28	A	32	VAL	0	0.021	-0.007	6.247	-1.803	-1.803	0.000	0.000	0.000	0.000
29	A	33	ASN	0	0.026	0.004	9.617	2.130	2.130	0.000	0.000	0.000	0.000
30	A	34	THR	0	0.006	0.011	12.883	-0.424	-0.424	0.000	0.000	0.000	0.000
31	A	35	THR	0	0.044	0.021	15.563	2.063	2.063	0.000	0.000	0.000	0.000
32	A	36	ILE	0	-0.012	-0.003	19.085	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.903	0.954	21.655	24.039	24.039	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.028	0.003	24.906	0.190	0.190	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.782	-0.896	28.274	-20.754	-20.754	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.003	0.004	26.198	0.291	0.291	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.671	-0.827	20.139	-29.116	-29.116	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.832	0.923	24.523	23.893	23.893	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.821	0.888	26.290	21.276	21.276	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.844	0.920	28.263	20.466	20.466	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.793	-0.867	25.771	-24.414	-24.414	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.004	0.003	20.733	-0.298	-0.298	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.026	-0.010	21.224	-1.377	-1.377	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.031	0.001	20.055	-0.759	-0.759	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.027	-0.014	16.553	-1.638	-1.638	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.005	-0.020	16.302	-2.061	-2.061	0.000	0.000	0.000	0.000
47	A	51	ASN	0	-0.034	-0.017	17.527	-0.283	-0.283	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.011	0.015	14.114	-0.294	-0.294	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.039	0.000	12.682	-0.424	-0.424	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.019	0.021	10.616	-3.945	-3.945	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.005	-0.006	10.930	-2.320	-2.320	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.011	-0.032	12.917	0.835	0.835	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.876	-0.908	10.964	-41.288	-41.288	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.875	0.932	5.791	71.384	71.384	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.007	0.017	9.560	-2.565	-2.565	0.000	0.000	0.000	0.000
56	A	60	HIS	1	0.838	0.927	10.873	45.673	45.673	0.000	0.000	0.000	0.000
57	A	61	PHE	0	0.064	0.023	14.545	-0.900	-0.900	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.006	0.004	14.710	0.746	0.746	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.053	-0.031	19.757	0.606	0.606	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.094	0.048	21.755	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.890	-0.947	23.744	-20.944	-20.944	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.000	-0.006	23.254	-0.430	-0.430	0.000	0.000	0.000	0.000
63	A	67	SER	0	0.002	0.005	25.585	-0.220	-0.220	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.034	-0.017	27.123	0.331	0.331	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.016	0.009	24.274	-0.737	-0.737	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.893	-0.935	23.553	-23.811	-23.811	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.057	-0.030	24.005	-0.772	-0.772	0.000	0.000	0.000	0.000
68	A	72	PHE	0	0.009	-0.008	19.376	-1.041	-1.041	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.034	0.034	19.143	-1.852	-1.852	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.016	-0.009	18.637	-1.477	-1.477	0.000	0.000	0.000	0.000
71	A	75	ALA	0	-0.024	-0.007	16.551	-1.405	-1.405	0.000	0.000	0.000	0.000
72	A	76	ILE	0	0.010	-0.015	14.566	-3.082	-3.082	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.901	-0.938	14.346	-35.995	-35.995	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.025	-0.013	11.737	-1.966	-1.966	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.137	-0.037	9.774	-5.998	-5.998	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.017	0.005	5.138	1.283	1.283	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.016	0.008	8.629	1.298	1.298	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.008	0.001	9.972	0.203	0.203	0.000	0.000	0.000	0.000
79	A	83	PHE	0	0.019	-0.001	8.700	0.533	0.533	0.000	0.000	0.000	0.000
80	A	84	HIS	0	0.046	0.044	13.933	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.043	-0.036	16.579	0.761	0.761	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.009	0.008	19.389	1.465	1.465	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.038	-0.041	22.094	0.208	0.208	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.010	0.010	25.493	0.027	0.027	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.031	-0.024	27.873	-0.548	-0.548	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.872	-0.935	30.325	-18.736	-18.736	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.016	0.009	33.998	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	92	ALA	0	-0.004	-0.027	35.146	0.471	0.471	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.024	0.005	37.193	0.259	0.259	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.012	-0.009	40.462	0.080	0.080	0.000	0.000	0.000	0.000
91	A	95	GLU	0	-0.025	-0.009	36.643	0.023	0.023	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.040	0.026	41.499	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	97	GLU	0	0.047	0.030	39.339	-0.594	-0.594	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.869	-0.954	39.280	-15.016	-15.016	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.065	-0.032	38.076	-0.296	-0.296	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.001	-0.001	35.913	-0.639	-0.639	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.024	-0.012	34.714	-0.803	-0.803	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.904	0.951	33.862	17.331	17.331	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.949	0.979	32.084	17.962	17.962	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.055	-0.024	30.274	-0.838	-0.838	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.015	0.012	29.082	-0.890	-0.890	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.850	-0.922	28.474	-20.182	-20.182	0.000	0.000	0.000	0.000
103	A	107	GLY	0	-0.021	-0.007	26.997	-0.725	-0.725	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.025	-0.014	24.685	-1.136	-1.136	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.018	0.000	23.603	-1.151	-1.151	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.013	0.019	24.446	-0.383	-0.383	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.005	-0.017	16.922	-0.207	-0.207	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.003	0.003	19.887	-1.122	-1.122	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.931	0.951	21.386	21.303	21.303	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.035	-0.008	20.792	0.308	0.308	0.000	0.000	0.000	0.000
111	A	115	CYS	0	-0.032	-0.011	17.128	-1.384	-1.384	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.035	0.029	19.212	-0.801	-0.801	0.000	0.000	0.000	0.000
113	A	117	ASN	0	-0.034	-0.013	21.210	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.016	0.019	15.704	-0.887	-0.887	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.964	0.968	16.403	28.884	28.884	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.050	-0.034	11.211	0.190	0.190	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.059	-0.016	11.215	-3.894	-3.894	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.907	0.953	5.863	71.945	71.945	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.746	0.853	11.326	41.989	41.989	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.019	0.014	12.424	-1.867	-1.867	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.018	-0.006	11.870	0.890	0.890	0.000	0.000	0.000	0.000
122	A	126	TYR	0	0.002	-0.001	15.664	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.024	-0.024	18.494	-1.039	-1.039	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.028	-0.041	20.260	1.485	1.485	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.030	-0.028	22.802	-0.644	-0.644	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.125	0.068	25.442	0.506	0.506	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.040	0.005	27.602	0.539	0.539	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.027	0.017	27.761	0.775	0.775	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.015	0.016	27.910	0.239	0.239	0.000	0.000	0.000	0.000
130	A	134	SER	0	0.029	-0.006	30.632	0.577	0.577	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.041	-0.019	32.935	0.454	0.454	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.018	-0.018	34.124	0.693	0.693	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.011	-0.008	36.641	0.228	0.228	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.854	0.948	35.788	17.304	17.304	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.904	-0.940	38.707	-14.991	-14.991	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.781	0.872	33.796	17.953	17.953	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.912	-0.963	35.585	-17.164	-17.164	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.016	0.015	30.286	-0.557	-0.557	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.049	-0.020	29.836	0.498	0.498	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.810	-0.886	27.379	-20.840	-20.840	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.831	-0.928	22.818	-25.092	-25.092	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.089	-0.053	26.571	0.211	0.211	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.802	-0.877	30.162	-17.850	-17.850	0.000	0.000	0.000	0.000
144	A	148	TRP	0	0.029	-0.010	27.500	-0.737	-0.737	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.068	-0.055	32.339	0.672	0.672	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.831	-0.910	34.370	-15.710	-15.710	0.000	0.000	0.000	0.000
147	A	151	VAL	0	0.005	-0.018	35.778	0.036	0.036	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.874	-0.932	38.285	-15.134	-15.134	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.003	0.017	40.804	0.376	0.376	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.055	-0.024	35.722	0.154	0.154	0.000	0.000	0.000	0.000
151	A	155	ARG	0	0.057	0.047	38.502	-0.173	-0.173	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.086	-0.047	42.575	0.339	0.339	0.000	0.000	0.000	0.000
153	A	157	VAL	0	-0.012	-0.019	43.562	0.260	0.260	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.875	0.962	41.880	13.832	13.832	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.036	0.028	38.989	0.096	0.096	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.025	-0.007	36.237	-0.235	-0.235	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.035	0.017	35.577	-0.361	-0.361	0.000	0.000	0.000	0.000
158	A	162	TRP	0	0.039	0.017	35.207	-0.622	-0.622	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.004	0.000	36.269	-0.265	-0.265	0.000	0.000	0.000	0.000
160	A	164	TYR	0	0.046	0.019	26.588	-0.427	-0.427	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.032	0.015	31.550	-0.633	-0.633	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.005	0.023	32.545	-0.433	-0.433	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.012	-0.011	31.307	-0.581	-0.581	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.912	0.950	25.685	23.194	23.194	0.000	0.000	0.000	0.000
165	A	169	THR	0	0.000	-0.018	28.568	-0.646	-0.646	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.047	-0.026	30.619	-0.218	-0.218	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.002	0.002	26.652	-0.200	-0.200	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.725	-0.793	24.221	-25.299	-25.299	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.936	0.980	26.237	18.528	18.528	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.009	0.013	28.392	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.002	-0.015	21.883	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.049	-0.024	23.261	-0.694	-0.694	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.889	-0.927	25.136	-20.342	-20.342	0.000	0.000	0.000	0.000
174	A	178	PHE	0	0.009	-0.005	24.038	0.110	0.110	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.023	-0.004	22.615	-0.331	-0.331	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.946	-0.959	23.275	-22.376	-22.376	0.000	0.000	0.000	0.000
177	A	181	GLN	0	-0.045	-0.033	25.460	0.027	0.027	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.107	-0.060	24.334	0.770	0.770	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.011	0.010	23.141	-0.592	-0.592	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.053	-0.027	17.936	-1.357	-1.357	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.845	-0.901	15.636	-35.375	-35.375	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.021	-0.013	16.255	-2.351	-2.351	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.014	0.016	15.198	0.821	0.821	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.076	-0.069	18.062	-0.352	-0.352	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.020	0.007	14.455	0.117	0.117	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.014	-0.009	19.150	0.482	0.482	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.021	-0.013	18.007	-0.541	-0.541	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.003	0.015	21.419	1.180	1.180	0.000	0.000	0.000	0.000
189	A	193	PHE	0	-0.052	-0.033	23.969	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	194	ILE	0	-0.011	0.007	19.045	-0.557	-0.557	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.038	0.014	21.142	0.900	0.900	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.064	0.031	19.515	-1.477	-1.477	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.793	0.867	18.250	28.715	28.715	0.000	0.000	0.000	0.000
194	A	198	PHE	0	-0.008	-0.044	18.973	-1.340	-1.340	0.000	0.000	0.000	0.000
195	A	199	VAL	0	0.015	-0.010	17.411	0.693	0.693	0.000	0.000	0.000	0.000
196	A	200	CYS	0	-0.060	-0.010	20.366	0.445	0.445	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.011	-0.010	22.821	0.594	0.594	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.920	0.962	26.492	21.181	21.181	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.100	0.061	26.276	-1.071	-1.071	0.000	0.000	0.000	0.000
200	A	204	PRO	0	-0.037	-0.016	23.368	0.331	0.331	0.000	0.000	0.000	0.000
201	A	205	ASP	-1	-0.797	-0.880	26.282	-19.497	-19.497	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.045	-0.038	24.080	0.512	0.512	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.017	0.005	22.595	0.142	0.142	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.931	-0.969	26.850	-18.147	-18.147	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.816	0.879	30.302	19.508	19.508	0.000	0.000	0.000	0.000
206	A	210	ALA	0	-0.013	0.000	27.591	0.428	0.428	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.025	0.011	27.661	0.145	0.145	0.000	0.000	0.000	0.000
208	A	212	VAL	0	0.025	0.015	31.133	0.547	0.547	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.058	-0.036	34.448	0.488	0.488	0.000	0.000	0.000	0.000
210	A	214	VAL	0	0.001	-0.001	32.180	0.272	0.272	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.014	0.005	30.758	0.124	0.124	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.020	0.003	35.257	0.238	0.238	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.870	0.926	38.129	14.264	14.264	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.965	0.975	40.734	13.227	13.227	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.877	-0.944	42.743	-13.909	-13.909	0.000	0.000	0.000	0.000
216	A	220	GLN	0	-0.029	-0.010	38.088	0.153	0.153	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.013	0.013	38.258	-0.471	-0.471	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.029	0.010	37.780	0.358	0.358	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.067	-0.019	32.536	0.191	0.191	0.000	0.000	0.000	0.000
220	A	224	THR	0	0.039	0.014	35.891	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	225	ARG	1	0.836	0.911	32.818	17.695	17.695	0.000	0.000	0.000	0.000
222	A	226	PHE	0	0.044	0.018	29.179	0.031	0.031	0.000	0.000	0.000	0.000
223	A	227	HIS	0	0.013	0.018	26.505	-0.326	-0.326	0.000	0.000	0.000	0.000
224	A	228	MET	0	-0.023	-0.030	24.548	0.178	0.178	0.000	0.000	0.000	0.000
225	A	229	VAL	0	0.021	0.008	17.899	-0.444	-0.444	0.000	0.000	0.000	0.000
226	A	230	HIS	0	0.087	0.040	16.275	-0.697	-0.697	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.003	-0.011	15.943	-1.693	-1.693	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.823	-0.877	11.363	-49.249	-49.249	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.729	-0.854	11.665	-41.935	-41.935	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.007	0.008	12.994	-1.733	-1.733	0.000	0.000	0.000	0.000
231	A	235	ALA	0	-0.022	-0.002	10.337	-1.404	-1.404	0.000	0.000	0.000	0.000
232	A	236	ARG	1	0.819	0.883	8.136	42.883	42.883	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.038	0.036	8.936	-3.570	-3.570	0.000	0.000	0.000	0.000
234	A	238	HIS	1	0.816	0.895	10.845	42.046	42.046	0.000	0.000	0.000	0.000
236	A	240	TYR	0	-0.016	-0.018	6.673	-5.840	-5.840	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.061	0.027	7.934	0.198	0.198	0.000	0.000	0.000	0.000
238	A	242	LEU	0	-0.024	0.016	6.280	2.471	2.471	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.027	-0.012	6.729	3.891	3.891	0.000	0.000	0.000	0.000
241	A	245	SER	0	0.001	0.008	9.934	1.240	1.240	0.000	0.000	0.000	0.000
242	A	246	VAL	0	0.004	0.010	13.380	2.630	2.630	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.045	0.012	15.469	-0.603	-0.603	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.078	0.059	18.056	-0.801	-0.801	0.000	0.000	0.000	0.000
245	A	249	GLY	0	-0.017	-0.013	19.013	1.371	1.371	0.000	0.000	0.000	0.000
246	A	250	ARG	1	0.771	0.843	19.985	21.584	21.584	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.056	-0.040	18.069	0.152	0.152	0.000	0.000	0.000	0.000
248	A	252	ASN	0	-0.022	0.000	20.385	-0.363	-0.363	0.000	0.000	0.000	0.000
249	A	253	CYS	0	-0.073	-0.033	16.545	-1.663	-1.663	0.000	0.000	0.000	0.000
250	A	254	SER	0	0.004	-0.020	19.430	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	255	PRO	0	-0.016	0.013	19.259	0.712	0.712	0.000	0.000	0.000	0.000
252	A	256	PHE	0	0.013	0.002	20.623	0.694	0.694	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.004	0.002	25.053	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	258	VAL	0	0.034	0.017	27.928	0.237	0.237	0.000	0.000	0.000	0.000
255	A	259	PRO	0	-0.022	-0.003	30.771	0.164	0.164	0.000	0.000	0.000	0.000
256	A	260	ILE	0	0.013	0.008	34.113	-0.216	-0.216	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.780	-0.873	35.802	-15.707	-15.707	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.879	-0.950	32.818	-17.910	-17.910	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.033	-0.005	30.458	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.019	-0.034	33.186	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	265	GLN	0	-0.014	-0.002	36.080	-0.131	-0.131	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.013	0.004	28.335	0.055	0.055	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.018	-0.006	30.178	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	268	SER	0	-0.023	-0.032	33.399	0.198	0.198	0.000	0.000	0.000	0.000
265	A	269	ALA	0	-0.064	-0.027	34.667	0.257	0.257	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.861	0.940	29.941	19.276	19.276	0.000	0.000	0.000	0.000
267	A	271	TYR	0	-0.044	-0.050	27.732	-0.314	-0.314	0.000	0.000	0.000	0.000
268	A	272	PRO	0	0.010	0.008	34.365	0.291	0.291	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.921	-0.963	33.857	-17.288	-17.288	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.028	-0.018	32.858	0.009	0.009	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.021	-0.020	38.313	0.133	0.133	0.000	0.000	0.000	0.000
272	A	276	ILE	0	0.000	0.018	35.547	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	277	LEU	0	-0.034	-0.004	39.450	0.358	0.358	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.048	0.009	40.170	-0.315	-0.315	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.013	-0.012	39.968	0.098	0.098	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.890	-0.920	42.405	-12.556	-12.556	0.000	0.000	0.000	0.000
277	A	281	GLU	-1	-0.799	-0.871	44.604	-13.550	-13.550	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.041	-0.016	39.328	0.063	0.063	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.861	0.909	43.558	12.976	12.976	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.967	-0.979	46.176	-12.228	-12.228	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.006	0.018	40.945	0.129	0.129	0.000	0.000	0.000	0.000
282	A	286	LYS	1	0.850	0.917	42.952	12.839	12.839	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.038	0.009	40.354	-0.089	-0.089	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.032	-0.015	36.718	0.106	0.106	0.000	0.000	0.000	0.000
285	A	289	ARG	1	0.844	0.883	36.361	15.265	15.265	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.000	0.011	31.261	0.097	0.097	0.000	0.000	0.000	0.000
287	A	291	PRO	0	0.023	0.030	31.538	0.046	0.046	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.846	-0.933	27.605	-22.123	-22.123	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.050	-0.018	25.502	0.293	0.293	0.000	0.000	0.000	0.000
290	A	294	ASN	0	0.076	0.026	24.917	-1.697	-1.697	0.000	0.000	0.000	0.000
291	A	295	THR	0	0.048	0.016	19.818	-0.700	-0.700	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.860	0.920	20.900	22.039	22.039	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.915	0.969	20.969	26.312	26.312	0.000	0.000	0.000	0.000
294	A	298	LEU	0	0.013	-0.007	14.517	-1.014	-1.014	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.009	0.005	16.552	-1.656	-1.656	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.851	-0.904	18.261	-25.272	-25.272	0.000	0.000	0.000	0.000
297	A	301	ALA	0	-0.059	-0.021	16.098	-0.190	-0.190	0.000	0.000	0.000	0.000
298	A	302	GLY	0	0.023	0.015	14.804	-2.428	-2.428	0.000	0.000	0.000	0.000
299	A	303	PHE	0	-0.057	-0.020	10.310	-2.878	-2.878	0.000	0.000	0.000	0.000
300	A	304	ASP	-1	-0.884	-0.930	13.079	-34.256	-34.256	0.000	0.000	0.000	0.000
301	A	305	PHE	0	-0.013	-0.020	13.174	-3.067	-3.067	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.868	0.924	11.018	44.058	44.058	0.000	0.000	0.000	0.000
303	A	307	TYR	0	-0.076	-0.061	12.731	0.473	0.473	0.000	0.000	0.000	0.000
304	A	308	THR	0	0.000	-0.023	17.983	0.850	0.850	0.000	0.000	0.000	0.000
305	A	309	ILE	0	0.010	0.000	21.813	-0.467	-0.467	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.869	-0.953	24.490	-21.847	-21.847	0.000	0.000	0.000	0.000
307	A	311	ASP	-1	-0.818	-0.878	20.073	-27.435	-27.435	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.051	-0.018	21.090	-0.589	-0.589	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.007	-0.008	21.988	0.125	0.125	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.787	-0.851	24.008	-22.378	-22.378	0.000	0.000	0.000	0.000
311	A	315	ASP	-1	-0.857	-0.934	18.821	-30.001	-30.001	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.060	-0.029	22.266	-0.063	-0.063	0.000	0.000	0.000	0.000
313	A	317	ILE	0	0.051	0.033	24.334	0.513	0.513	0.000	0.000	0.000	0.000
314	A	318	GLN	0	0.009	0.000	24.545	1.113	1.113	0.000	0.000	0.000	0.000
315	A	319	CYS	0	-0.020	0.022	22.735	-0.210	-0.210	0.000	0.000	0.000	0.000
316	A	320	CYS	0	-0.052	-0.032	24.780	0.220	0.220	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.910	0.968	28.141	20.112	20.112	0.000	0.000	0.000	0.000
318	A	322	GLU	-1	-0.854	-0.892	24.191	-24.944	-24.944	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.823	0.916	23.323	25.224	25.224	0.000	0.000	0.000	0.000
320	A	324	GLY	0	-0.001	0.015	29.124	0.310	0.310	0.000	0.000	0.000	0.000
321	A	325	TYR	0	-0.079	-0.055	28.155	0.441	0.441	0.000	0.000	0.000	0.000
322	A	326	LEU	-1	-0.879	-0.931	30.210	-18.114	-18.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)