FMO DATABASE

FMODB ID: M29NZ

Calculation Name: 4OMF-B-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: FAD | SF4 | NFU | DTZ | KEN | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OMF

Chain ID: B

ChEMBL ID:

UniProt ID: D9PYF9

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3763815.419354
FMO2-HF: Nuclear repulsion	3655025.735441
FMO2-HF: Total energy	-108789.683913
FMO2-MP2: Total energy	-109101.232309

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(B:2:VAL)

Summations of interaction energy for fragment #1(B:2:VAL)

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.
-41.231	-34.354	3.819	-3.208	-7.488	-0.029

Interaction energy analysis for fragmet #1(B:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.918

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	B	4	GLY	0	0.080	0.051	3.700	10.334	12.920	-0.008	-1.244	-1.334	-0.002
4	B	5	THR	0	-0.015	-0.010	4.817	-4.141	-4.110	-0.001	-0.008	-0.022	0.000
5	B	6	TYR	0	-0.036	-0.018	4.747	-1.191	-1.107	-0.001	-0.006	-0.076	0.000
254	B	255	GLU	-1	-0.918	-0.969	2.437	-57.187	-56.591	2.043	-0.855	-1.785	-0.003
255	B	256	LYS	1	0.950	0.981	2.594	17.890	18.685	0.810	-0.178	-1.428	-0.018
256	B	257	LEU	0	-0.002	0.003	5.227	0.487	0.552	-0.001	-0.002	-0.061	0.000
257	B	258	ALA	0	0.035	0.008	2.666	1.114	1.672	0.528	-0.270	-0.816	-0.002
258	B	259	ALA	0	-0.035	-0.015	2.466	-1.538	-0.265	0.371	-0.441	-1.204	-0.003
259	B	260	GLN	0	0.029	0.003	3.858	4.413	4.577	0.007	-0.043	-0.127	0.000
261	B	262	LYS	1	0.780	0.865	3.065	50.536	51.261	0.071	-0.161	-0.635	-0.001
6	B	7	LYS	1	0.833	0.932	9.453	19.023	19.023	0.000	0.000	0.000	0.000
7	B	8	GLU	-1	-0.852	-0.920	12.508	-18.282	-18.282	0.000	0.000	0.000	0.000
8	B	9	ILE	0	-0.045	-0.034	7.380	-1.555	-1.555	0.000	0.000	0.000	0.000
9	B	10	VAL	0	0.018	0.023	11.928	0.679	0.679	0.000	0.000	0.000	0.000
10	B	11	SER	0	-0.024	-0.029	13.727	-0.629	-0.629	0.000	0.000	0.000	0.000
11	B	12	ALA	0	0.007	-0.008	15.924	0.716	0.716	0.000	0.000	0.000	0.000
12	B	13	ARG	1	0.870	0.918	19.001	11.757	11.757	0.000	0.000	0.000	0.000
13	B	14	SER	0	0.025	0.022	22.103	0.302	0.302	0.000	0.000	0.000	0.000
14	B	15	THR	0	-0.016	-0.020	24.969	0.195	0.195	0.000	0.000	0.000	0.000
15	B	16	ASP	-1	-0.768	-0.871	28.396	-9.436	-9.436	0.000	0.000	0.000	0.000
16	B	17	ARG	1	0.971	0.950	29.464	8.611	8.611	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.877	-0.911	31.764	-8.776	-8.776	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.016	0.001	25.971	-0.180	-0.180	0.000	0.000	0.000	0.000
19	B	20	GLN	0	-0.094	-0.067	26.692	-0.073	-0.073	0.000	0.000	0.000	0.000
20	B	21	LYS	1	0.854	0.936	27.780	9.246	9.246	0.000	0.000	0.000	0.000
21	B	22	LEU	0	0.026	0.025	28.664	0.051	0.051	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.039	-0.001	23.203	-0.286	-0.286	0.000	0.000	0.000	0.000
23	B	24	GLN	0	-0.031	-0.021	19.996	0.643	0.643	0.000	0.000	0.000	0.000
24	B	25	ASP	-1	-0.856	-0.943	17.489	-16.090	-16.090	0.000	0.000	0.000	0.000
25	B	26	GLY	0	-0.001	0.004	19.158	0.629	0.629	0.000	0.000	0.000	0.000
26	B	27	GLY	0	0.026	-0.007	20.771	0.425	0.425	0.000	0.000	0.000	0.000
27	B	28	ILE	0	-0.012	-0.002	17.921	0.366	0.366	0.000	0.000	0.000	0.000
28	B	29	VAL	0	0.007	-0.001	19.175	0.179	0.179	0.000	0.000	0.000	0.000
29	B	30	THR	0	0.025	0.010	21.385	0.090	0.090	0.000	0.000	0.000	0.000
30	B	31	GLY	0	0.039	0.021	24.281	0.410	0.410	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.008	0.005	19.972	0.215	0.215	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.038	-0.024	23.430	0.196	0.196	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.015	0.006	25.752	0.365	0.365	0.000	0.000	0.000	0.000
34	B	35	TYR	0	0.022	0.001	26.488	0.240	0.240	0.000	0.000	0.000	0.000
35	B	36	ALA	0	0.003	-0.008	26.163	0.226	0.226	0.000	0.000	0.000	0.000
36	B	37	LEU	0	-0.056	-0.030	28.266	0.200	0.200	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.959	-0.966	31.228	-8.892	-8.892	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.916	-0.959	30.703	-9.526	-9.526	0.000	0.000	0.000	0.000
39	B	40	GLY	0	-0.039	-0.003	33.106	0.114	0.114	0.000	0.000	0.000	0.000
40	B	41	ILE	0	-0.067	-0.033	26.823	-0.092	-0.092	0.000	0.000	0.000	0.000
41	B	42	ILE	0	-0.112	-0.082	26.801	-0.350	-0.350	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.761	-0.885	30.236	-9.109	-9.109	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.044	0.011	31.374	0.331	0.331	0.000	0.000	0.000	0.000
44	B	45	ALA	0	-0.024	-0.009	26.540	-0.410	-0.410	0.000	0.000	0.000	0.000
45	B	46	VAL	0	-0.055	-0.019	26.294	0.317	0.317	0.000	0.000	0.000	0.000
46	B	47	VAL	0	0.017	-0.003	25.327	-0.678	-0.678	0.000	0.000	0.000	0.000
47	B	48	ALA	0	-0.005	-0.003	24.691	0.315	0.315	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.041	0.024	26.614	-0.027	-0.027	0.000	0.000	0.000	0.000
49	B	50	PRO	0	0.026	-0.002	30.124	-0.148	-0.148	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.001	0.001	32.555	0.071	0.071	0.000	0.000	0.000	0.000
51	B	52	GLU	-1	-0.960	-0.983	33.983	-8.376	-8.376	0.000	0.000	0.000	0.000
52	B	53	GLU	-1	-0.901	-0.947	34.559	-8.033	-8.033	0.000	0.000	0.000	0.000
53	B	54	PHE	0	0.062	0.035	33.849	-0.362	-0.362	0.000	0.000	0.000	0.000
54	B	55	TRP	0	-0.038	-0.025	26.751	-0.442	-0.442	0.000	0.000	0.000	0.000
55	B	56	LYS	1	0.927	0.974	28.949	8.994	8.994	0.000	0.000	0.000	0.000
56	B	57	PRO	0	-0.027	-0.008	26.440	0.225	0.225	0.000	0.000	0.000	0.000
57	B	58	GLN	0	-0.025	-0.019	29.693	-0.139	-0.139	0.000	0.000	0.000	0.000
58	B	59	PRO	0	-0.083	-0.032	27.588	-0.086	-0.086	0.000	0.000	0.000	0.000
59	B	60	MET	0	-0.024	0.009	29.590	0.267	0.267	0.000	0.000	0.000	0.000
60	B	61	VAL	0	-0.024	-0.028	30.038	-0.430	-0.430	0.000	0.000	0.000	0.000
61	B	62	ALA	0	0.032	0.022	30.249	0.309	0.309	0.000	0.000	0.000	0.000
62	B	63	MET	0	-0.025	-0.034	31.951	-0.200	-0.200	0.000	0.000	0.000	0.000
63	B	64	SER	0	0.012	-0.003	34.031	0.182	0.182	0.000	0.000	0.000	0.000
64	B	65	SER	0	0.054	0.003	32.258	-0.268	-0.268	0.000	0.000	0.000	0.000
65	B	66	ASP	-1	-0.870	-0.926	32.394	-8.814	-8.814	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.836	-0.899	33.092	-9.053	-9.053	0.000	0.000	0.000	0.000
67	B	68	LEU	0	-0.029	-0.017	27.401	-0.315	-0.315	0.000	0.000	0.000	0.000
68	B	69	LYS	1	0.800	0.884	28.589	9.059	9.059	0.000	0.000	0.000	0.000
69	B	70	ALA	0	0.008	0.004	30.381	-0.127	-0.127	0.000	0.000	0.000	0.000
70	B	71	ALA	0	-0.023	-0.016	28.008	-0.019	-0.019	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.050	-0.005	25.863	-0.522	-0.522	0.000	0.000	0.000	0.000
72	B	73	GLY	0	0.062	0.036	24.485	0.250	0.250	0.000	0.000	0.000	0.000
73	B	74	THR	0	-0.062	-0.042	19.619	-0.067	-0.067	0.000	0.000	0.000	0.000
74	B	75	LYS	1	0.894	0.949	22.716	11.908	11.908	0.000	0.000	0.000	0.000
75	B	76	TYR	0	-0.020	-0.009	18.128	-0.186	-0.186	0.000	0.000	0.000	0.000
76	B	77	THR	0	0.055	-0.005	22.550	0.328	0.328	0.000	0.000	0.000	0.000
77	B	78	PHE	0	-0.075	-0.037	22.616	-0.424	-0.424	0.000	0.000	0.000	0.000
78	B	79	SER	0	0.118	0.062	24.008	0.654	0.654	0.000	0.000	0.000	0.000
79	B	80	PRO	0	-0.035	-0.020	24.130	-0.624	-0.624	0.000	0.000	0.000	0.000
80	B	81	ASN	0	0.040	0.009	22.899	0.659	0.659	0.000	0.000	0.000	0.000
81	B	82	VAL	0	0.019	0.000	22.473	0.323	0.323	0.000	0.000	0.000	0.000
82	B	83	MET	0	-0.024	-0.002	25.411	0.214	0.214	0.000	0.000	0.000	0.000
83	B	84	MET	0	0.002	0.009	28.743	0.446	0.446	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.011	0.016	24.389	0.260	0.260	0.000	0.000	0.000	0.000
85	B	86	LYS	1	0.943	0.962	29.081	9.777	9.777	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.958	0.977	31.934	8.727	8.727	0.000	0.000	0.000	0.000
87	B	88	ALA	0	0.061	0.035	31.427	0.295	0.295	0.000	0.000	0.000	0.000
88	B	89	VAL	0	-0.025	0.005	31.359	0.199	0.199	0.000	0.000	0.000	0.000
89	B	90	ARG	1	0.769	0.870	34.214	9.222	9.222	0.000	0.000	0.000	0.000
90	B	91	GLN	0	0.018	-0.002	37.577	-0.103	-0.103	0.000	0.000	0.000	0.000
91	B	92	TYR	0	0.004	0.007	36.067	0.120	0.120	0.000	0.000	0.000	0.000
92	B	93	GLY	0	0.003	0.006	38.146	0.003	0.003	0.000	0.000	0.000	0.000
93	B	94	ILE	0	-0.024	0.015	31.945	-0.033	-0.033	0.000	0.000	0.000	0.000
94	B	95	GLU	-1	-0.908	-0.980	33.535	-8.827	-8.827	0.000	0.000	0.000	0.000
95	B	96	LYS	1	0.842	0.935	30.122	9.221	9.221	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.002	0.005	27.549	0.119	0.119	0.000	0.000	0.000	0.000
97	B	98	GLY	0	0.062	0.037	25.254	-0.464	-0.464	0.000	0.000	0.000	0.000
98	B	99	THR	0	-0.048	-0.042	21.859	0.578	0.578	0.000	0.000	0.000	0.000
99	B	100	VAL	0	0.036	0.044	19.422	-0.619	-0.619	0.000	0.000	0.000	0.000
100	B	101	ALA	0	-0.023	-0.009	18.570	0.636	0.636	0.000	0.000	0.000	0.000
101	B	102	ILE	0	0.076	0.054	16.027	-1.037	-1.037	0.000	0.000	0.000	0.000
102	B	103	PRO	0	0.047	0.019	11.658	0.613	0.613	0.000	0.000	0.000	0.000
103	B	104	CYS	0	0.010	-0.004	13.781	0.424	0.424	0.000	0.000	0.000	0.000
104	B	105	GLN	0	0.005	-0.013	16.152	0.512	0.512	0.000	0.000	0.000	0.000
105	B	106	THR	0	-0.001	-0.003	14.508	0.663	0.663	0.000	0.000	0.000	0.000
106	B	107	MET	0	-0.016	0.000	11.856	0.760	0.760	0.000	0.000	0.000	0.000
107	B	108	GLY	0	-0.012	0.001	16.456	0.644	0.644	0.000	0.000	0.000	0.000
108	B	109	ILE	0	0.015	0.006	19.827	0.667	0.667	0.000	0.000	0.000	0.000
109	B	110	ARG	1	0.855	0.903	16.264	18.154	18.154	0.000	0.000	0.000	0.000
110	B	111	LYS	1	0.959	0.992	19.206	14.141	14.141	0.000	0.000	0.000	0.000
111	B	112	MET	0	-0.057	-0.012	20.680	0.732	0.732	0.000	0.000	0.000	0.000
112	B	113	GLN	0	0.015	-0.025	21.338	-0.259	-0.259	0.000	0.000	0.000	0.000
113	B	114	THR	0	-0.031	-0.006	20.512	0.146	0.146	0.000	0.000	0.000	0.000
114	B	115	TYR	0	-0.029	-0.013	21.429	0.551	0.551	0.000	0.000	0.000	0.000
115	B	116	PRO	0	0.037	0.033	25.531	0.162	0.162	0.000	0.000	0.000	0.000
116	B	117	PHE	0	-0.018	-0.014	26.825	0.419	0.419	0.000	0.000	0.000	0.000
117	B	118	GLY	0	0.023	0.020	30.487	0.360	0.360	0.000	0.000	0.000	0.000
118	B	119	VAL	0	-0.119	-0.077	28.283	0.194	0.194	0.000	0.000	0.000	0.000
119	B	120	ARG	1	1.027	1.020	31.154	8.005	8.005	0.000	0.000	0.000	0.000
120	B	121	PHE	0	0.003	-0.006	32.944	0.088	0.088	0.000	0.000	0.000	0.000
121	B	122	LEU	0	0.064	0.023	27.836	0.186	0.186	0.000	0.000	0.000	0.000
122	B	123	ALA	0	0.047	0.025	26.395	-0.198	-0.198	0.000	0.000	0.000	0.000
123	B	124	ASP	-1	-0.855	-0.913	26.144	-11.519	-11.519	0.000	0.000	0.000	0.000
124	B	125	LYS	1	0.807	0.907	28.145	9.282	9.282	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.039	-0.006	23.184	0.075	0.075	0.000	0.000	0.000	0.000
126	B	127	LYS	1	0.870	0.937	24.845	10.996	10.996	0.000	0.000	0.000	0.000
127	B	128	LEU	0	0.018	0.023	20.736	-0.387	-0.387	0.000	0.000	0.000	0.000
128	B	129	LEU	0	-0.046	-0.018	17.461	0.348	0.348	0.000	0.000	0.000	0.000
129	B	130	VAL	0	0.038	0.010	17.876	-1.057	-1.057	0.000	0.000	0.000	0.000
130	B	131	GLY	0	0.006	-0.008	14.525	0.416	0.416	0.000	0.000	0.000	0.000
131	B	132	ILE	0	-0.004	-0.010	14.646	-0.265	-0.265	0.000	0.000	0.000	0.000
132	B	133	TYR	0	-0.006	-0.010	10.039	-1.250	-1.250	0.000	0.000	0.000	0.000
133	B	134	CYS	0	-0.015	-0.004	11.676	1.794	1.794	0.000	0.000	0.000	0.000
134	B	135	MET	0	-0.035	0.008	9.196	-2.110	-2.110	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.910	-0.971	12.691	-18.132	-18.132	0.000	0.000	0.000	0.000
136	B	137	ASN	0	0.011	-0.014	16.212	0.324	0.324	0.000	0.000	0.000	0.000
137	B	138	PHE	0	0.044	0.021	19.586	0.091	0.091	0.000	0.000	0.000	0.000
138	B	139	PRO	0	0.005	0.018	23.169	0.169	0.169	0.000	0.000	0.000	0.000
139	B	140	TYR	0	0.010	-0.011	26.637	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	141	THR	0	0.069	0.030	29.199	-0.039	-0.039	0.000	0.000	0.000	0.000
141	B	142	SER	0	-0.056	-0.027	25.926	0.322	0.322	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.008	0.011	24.529	0.006	0.006	0.000	0.000	0.000	0.000
143	B	144	GLN	0	0.071	0.013	28.186	0.067	0.067	0.000	0.000	0.000	0.000
144	B	145	THR	0	-0.025	-0.015	29.714	0.252	0.252	0.000	0.000	0.000	0.000
145	B	146	PHE	0	-0.073	-0.049	23.755	0.003	0.003	0.000	0.000	0.000	0.000
146	B	147	ILE	0	0.020	0.009	28.319	0.002	0.002	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.058	-0.007	31.678	0.201	0.201	0.000	0.000	0.000	0.000
148	B	149	GLU	-1	-0.940	-0.966	33.803	-8.140	-8.140	0.000	0.000	0.000	0.000
149	B	150	LYS	1	0.753	0.853	28.217	10.331	10.331	0.000	0.000	0.000	0.000
150	B	151	LEU	0	-0.035	-0.018	28.897	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	152	GLY	0	0.006	0.028	33.350	0.105	0.105	0.000	0.000	0.000	0.000
152	B	153	VAL	0	0.011	0.017	33.819	0.199	0.199	0.000	0.000	0.000	0.000
153	B	154	SER	0	0.039	-0.008	36.029	0.038	0.038	0.000	0.000	0.000	0.000
154	B	155	MET	0	-0.033	-0.028	30.009	-0.183	-0.183	0.000	0.000	0.000	0.000
155	B	156	GLU	-1	-0.955	-0.973	33.906	-7.819	-7.819	0.000	0.000	0.000	0.000
156	B	157	LEU	0	0.017	0.006	36.152	0.026	0.026	0.000	0.000	0.000	0.000
157	B	158	VAL	0	-0.064	-0.012	29.339	-0.130	-0.130	0.000	0.000	0.000	0.000
158	B	159	GLU	-1	-0.860	-0.937	31.927	-8.712	-8.712	0.000	0.000	0.000	0.000
159	B	160	LYS	1	0.785	0.877	22.743	12.396	12.396	0.000	0.000	0.000	0.000
160	B	161	MET	0	0.005	0.045	24.529	-0.102	-0.102	0.000	0.000	0.000	0.000
161	B	162	ASP	-1	-0.799	-0.902	20.469	-14.219	-14.219	0.000	0.000	0.000	0.000
162	B	163	ILE	0	-0.033	-0.001	16.733	0.194	0.194	0.000	0.000	0.000	0.000
163	B	164	GLY	0	0.031	0.018	16.365	-0.889	-0.889	0.000	0.000	0.000	0.000
164	B	165	LYS	1	0.829	0.893	16.378	14.978	14.978	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.006	0.011	16.652	0.573	0.573	0.000	0.000	0.000	0.000
166	B	167	LYS	1	0.918	0.966	18.021	12.327	12.327	0.000	0.000	0.000	0.000
167	B	168	PHE	0	0.045	0.023	20.079	-0.725	-0.725	0.000	0.000	0.000	0.000
168	B	169	TRP	0	-0.030	-0.040	20.637	0.619	0.619	0.000	0.000	0.000	0.000
169	B	170	VAL	0	0.007	-0.005	24.920	-0.219	-0.219	0.000	0.000	0.000	0.000
170	B	171	TYR	0	-0.024	-0.005	24.265	0.163	0.163	0.000	0.000	0.000	0.000
171	B	172	THR	0	0.018	-0.005	30.031	0.076	0.076	0.000	0.000	0.000	0.000
172	B	173	GLN	0	0.013	0.012	33.780	0.078	0.078	0.000	0.000	0.000	0.000
173	B	174	ASP	-1	-0.975	-0.984	36.653	-7.823	-7.823	0.000	0.000	0.000	0.000
174	B	175	ASP	-1	-0.864	-0.914	34.573	-8.812	-8.812	0.000	0.000	0.000	0.000
175	B	176	VAL	0	-0.087	-0.049	28.251	-0.292	-0.292	0.000	0.000	0.000	0.000
176	B	177	LEU	0	0.041	0.046	30.416	-0.104	-0.104	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.067	-0.055	25.387	-0.520	-0.520	0.000	0.000	0.000	0.000
178	B	179	LEU	0	0.033	0.033	25.362	0.276	0.276	0.000	0.000	0.000	0.000
179	B	180	PRO	0	-0.012	-0.013	22.789	-0.628	-0.628	0.000	0.000	0.000	0.000
180	B	181	LEU	0	0.050	0.024	16.260	0.096	0.096	0.000	0.000	0.000	0.000
181	B	182	LYS	1	0.957	0.976	19.849	12.278	12.278	0.000	0.000	0.000	0.000
182	B	183	GLU	-1	-0.881	-0.921	20.724	-10.452	-10.452	0.000	0.000	0.000	0.000
183	B	184	THR	0	-0.013	-0.015	20.682	0.196	0.196	0.000	0.000	0.000	0.000
184	B	185	HIS	0	-0.042	-0.026	17.247	-0.413	-0.413	0.000	0.000	0.000	0.000
185	B	186	GLY	0	-0.038	-0.016	21.528	0.514	0.514	0.000	0.000	0.000	0.000
186	B	187	TYR	0	0.016	0.016	23.427	0.481	0.481	0.000	0.000	0.000	0.000
187	B	188	GLU	-1	-0.851	-0.909	18.460	-13.996	-13.996	0.000	0.000	0.000	0.000
188	B	189	GLN	0	-0.010	-0.016	19.074	0.870	0.870	0.000	0.000	0.000	0.000
189	B	190	ALA	0	0.008	-0.020	19.956	-0.712	-0.712	0.000	0.000	0.000	0.000
190	B	191	GLY	0	0.006	0.006	19.552	-0.326	-0.326	0.000	0.000	0.000	0.000
191	B	192	CYS	0	-0.003	0.004	15.820	-0.500	-0.500	0.000	0.000	0.000	0.000
192	B	193	LYS	1	0.930	0.979	14.619	12.336	12.336	0.000	0.000	0.000	0.000
193	B	194	ILE	0	0.013	0.001	14.214	-0.719	-0.719	0.000	0.000	0.000	0.000
194	B	195	CYS	-1	-0.818	-0.849	12.716	-23.090	-23.090	0.000	0.000	0.000	0.000
195	B	196	LYS	1	0.920	0.934	8.776	24.430	24.430	0.000	0.000	0.000	0.000
196	B	197	ASP	-1	-0.826	-0.894	7.183	-35.026	-35.026	0.000	0.000	0.000	0.000
197	B	198	TYR	0	0.025	0.011	6.114	3.424	3.424	0.000	0.000	0.000	0.000
198	B	199	VAL	0	0.026	0.006	5.725	1.793	1.793	0.000	0.000	0.000	0.000
199	B	200	ALA	0	0.007	0.020	8.540	1.033	1.033	0.000	0.000	0.000	0.000
200	B	201	GLU	-1	-0.816	-0.915	5.662	-47.107	-47.107	0.000	0.000	0.000	0.000
201	B	202	LEU	0	-0.008	0.002	9.307	0.345	0.345	0.000	0.000	0.000	0.000
202	B	203	ALA	0	0.000	0.014	12.719	2.023	2.023	0.000	0.000	0.000	0.000
203	B	204	ASP	-1	-0.774	-0.851	14.405	-17.383	-17.383	0.000	0.000	0.000	0.000
204	B	205	VAL	0	0.007	0.009	15.038	-0.562	-0.562	0.000	0.000	0.000	0.000
205	B	206	SER	0	-0.021	-0.001	11.036	0.735	0.735	0.000	0.000	0.000	0.000
206	B	207	THR	0	-0.025	-0.024	12.894	0.060	0.060	0.000	0.000	0.000	0.000
207	B	208	GLY	0	0.077	0.027	13.438	0.036	0.036	0.000	0.000	0.000	0.000
208	B	209	SER	0	0.041	0.040	13.640	-1.102	-1.102	0.000	0.000	0.000	0.000
209	B	210	VAL	0	-0.006	-0.004	9.365	-0.367	-0.367	0.000	0.000	0.000	0.000
210	B	211	GLY	0	0.013	0.023	10.589	-1.742	-1.742	0.000	0.000	0.000	0.000
211	B	212	SER	0	0.015	0.015	11.305	0.754	0.754	0.000	0.000	0.000	0.000
212	B	213	PRO	0	0.005	0.008	14.959	0.014	0.014	0.000	0.000	0.000	0.000
213	B	214	ASP	-1	-0.808	-0.898	18.448	-14.130	-14.130	0.000	0.000	0.000	0.000
214	B	215	GLY	0	0.016	0.015	20.804	0.422	0.422	0.000	0.000	0.000	0.000
215	B	216	TRP	0	0.011	0.017	18.358	0.315	0.315	0.000	0.000	0.000	0.000
216	B	217	SER	0	-0.001	-0.007	15.774	0.054	0.054	0.000	0.000	0.000	0.000
217	B	218	THR	0	-0.044	-0.023	9.843	0.572	0.572	0.000	0.000	0.000	0.000
218	B	219	VAL	0	-0.021	-0.004	13.023	-0.142	-0.142	0.000	0.000	0.000	0.000
219	B	220	ILE	0	0.002	0.006	7.411	-1.143	-1.143	0.000	0.000	0.000	0.000
220	B	221	THR	0	0.007	-0.016	11.639	0.409	0.409	0.000	0.000	0.000	0.000
221	B	222	ARG	1	0.771	0.867	7.363	32.033	32.033	0.000	0.000	0.000	0.000
222	B	223	THR	0	-0.004	-0.029	13.006	0.254	0.254	0.000	0.000	0.000	0.000
223	B	224	ASP	-1	-0.827	-0.920	16.317	-16.416	-16.416	0.000	0.000	0.000	0.000
224	B	225	ALA	0	0.003	0.023	19.347	0.478	0.478	0.000	0.000	0.000	0.000
225	B	226	GLY	0	0.025	-0.001	17.880	0.361	0.361	0.000	0.000	0.000	0.000
226	B	227	ASP	-1	-0.809	-0.898	16.847	-17.764	-17.764	0.000	0.000	0.000	0.000
227	B	228	SER	0	-0.016	-0.016	18.551	0.663	0.663	0.000	0.000	0.000	0.000
228	B	229	ILE	0	0.011	0.005	22.119	0.519	0.519	0.000	0.000	0.000	0.000
229	B	230	PHE	0	-0.001	-0.007	18.154	0.221	0.221	0.000	0.000	0.000	0.000
230	B	231	LYS	1	0.821	0.894	17.861	17.466	17.466	0.000	0.000	0.000	0.000
231	B	232	GLN	0	0.031	0.027	22.749	0.742	0.742	0.000	0.000	0.000	0.000
232	B	233	ALA	0	0.032	0.026	23.801	0.389	0.389	0.000	0.000	0.000	0.000
233	B	234	VAL	0	-0.079	-0.044	21.570	0.211	0.211	0.000	0.000	0.000	0.000
234	B	235	GLU	-1	-0.939	-0.959	24.889	-10.680	-10.680	0.000	0.000	0.000	0.000
235	B	236	ALA	0	-0.037	-0.013	28.015	0.405	0.405	0.000	0.000	0.000	0.000
236	B	237	GLY	0	0.011	0.012	28.653	0.306	0.306	0.000	0.000	0.000	0.000
237	B	238	LEU	0	-0.006	0.010	26.796	0.102	0.102	0.000	0.000	0.000	0.000
238	B	239	PHE	0	-0.050	-0.039	22.264	-0.348	-0.348	0.000	0.000	0.000	0.000
239	B	240	GLU	-1	-0.830	-0.904	24.043	-12.046	-12.046	0.000	0.000	0.000	0.000
240	B	241	THR	0	-0.035	-0.042	19.506	-0.484	-0.484	0.000	0.000	0.000	0.000
241	B	242	LYS	1	0.867	0.947	18.828	13.737	13.737	0.000	0.000	0.000	0.000
242	B	243	PRO	0	0.080	0.044	16.408	-1.254	-1.254	0.000	0.000	0.000	0.000
243	B	244	ILE	0	-0.042	-0.029	10.579	0.085	0.085	0.000	0.000	0.000	0.000
244	B	245	GLU	-1	-0.993	-0.995	13.099	-19.091	-19.091	0.000	0.000	0.000	0.000
245	B	246	GLU	-1	-0.850	-0.929	14.321	-14.530	-14.530	0.000	0.000	0.000	0.000
246	B	247	VAL	0	-0.065	-0.013	15.088	0.837	0.837	0.000	0.000	0.000	0.000
247	B	248	LYS	1	0.870	0.940	15.458	17.034	17.034	0.000	0.000	0.000	0.000
248	B	249	PRO	0	-0.018	-0.021	12.887	0.511	0.511	0.000	0.000	0.000	0.000
249	B	250	GLY	0	0.073	0.046	12.114	0.009	0.009	0.000	0.000	0.000	0.000
250	B	251	LEU	0	0.030	0.002	6.236	-0.518	-0.518	0.000	0.000	0.000	0.000
251	B	252	GLY	0	0.077	0.041	6.617	-3.010	-3.010	0.000	0.000	0.000	0.000
252	B	253	LEU	0	-0.078	-0.041	6.708	-1.009	-1.009	0.000	0.000	0.000	0.000
253	B	254	LEU	0	0.021	0.009	5.549	-0.272	-0.272	0.000	0.000	0.000	0.000
260	B	261	LYS	1	0.703	0.800	7.010	27.139	27.139	0.000	0.000	0.000	0.000
262	B	263	GLU	-1	-0.928	-0.953	7.063	-23.179	-23.179	0.000	0.000	0.000	0.000
263	B	264	LYS	1	0.925	0.963	8.780	23.692	23.692	0.000	0.000	0.000	0.000
264	B	265	ALA	0	-0.039	-0.005	10.187	1.778	1.778	0.000	0.000	0.000	0.000
265	B	266	GLU	-1	-0.794	-0.899	9.175	-23.840	-23.840	0.000	0.000	0.000	0.000
266	B	267	LYS	1	0.963	0.994	12.016	17.769	17.769	0.000	0.000	0.000	0.000
267	B	268	ASN	0	-0.053	-0.041	14.589	1.930	1.930	0.000	0.000	0.000	0.000
268	B	269	ILE	0	-0.033	-0.016	13.028	1.125	1.125	0.000	0.000	0.000	0.000
269	B	270	ALA	0	-0.005	-0.001	16.019	0.860	0.860	0.000	0.000	0.000	0.000
270	B	271	ALA	0	0.008	0.003	17.782	0.787	0.787	0.000	0.000	0.000	0.000
271	B	272	ARG	1	0.846	0.902	19.345	14.325	14.325	0.000	0.000	0.000	0.000
272	B	273	LYS	1	0.836	0.905	16.496	17.380	17.380	0.000	0.000	0.000	0.000
273	B	274	GLU	-1	-0.966	-0.964	21.980	-11.072	-11.072	0.000	0.000	0.000	0.000
274	B	275	MET	0	-0.004	-0.010	23.973	0.335	0.335	0.000	0.000	0.000	0.000
275	B	276	GLY	0	0.010	0.021	25.377	0.397	0.397	0.000	0.000	0.000	0.000
276	B	277	LEU	0	-0.044	-0.022	23.920	0.201	0.201	0.000	0.000	0.000	0.000
277	B	278	PRO	0	0.011	0.018	23.652	-0.547	-0.547	0.000	0.000	0.000	0.000
278	B	279	THR	0	-0.006	-0.020	18.341	-0.210	-0.210	0.000	0.000	0.000	0.000
279	B	280	PRO	0	-0.051	-0.013	17.822	0.220	0.220	0.000	0.000	0.000	0.000
280	B	281	PHE	-1	-0.807	-0.882	14.054	-18.628	-18.628	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:VAL)