FMO DATABASE

FMODB ID: N6QJQ

Calculation Name: 1KF6-B-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: FAD | SF4 | CE1 | HQO | F3S | OAA | 1PE | FES | ACT | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KF6

Chain ID: B

ChEMBL ID:

UniProt ID: P00363

Base Structure: X-ray

Registration Date: 2025-10-11

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2867302.749611
FMO2-HF: Nuclear repulsion	2769331.335667
FMO2-HF: Total energy	-97971.413944
FMO2-MP2: Total energy	-98245.623304

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:1:ALA)

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

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.
-21.23	-19.5	-0.011	-0.83	-0.889	-0.003

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.888

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	3	MET	0	-0.059	-0.009	3.853	2.311	4.041	-0.011	-0.830	-0.889	-0.003
4	B	4	LYS	1	0.905	0.965	6.030	32.786	32.786	0.000	0.000	0.000	0.000
5	B	5	ASN	0	0.050	0.009	8.902	-1.803	-1.803	0.000	0.000	0.000	0.000
6	B	6	LEU	0	-0.032	-0.008	12.416	0.309	0.309	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.963	1.001	15.509	13.798	13.798	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.028	-0.011	17.808	0.498	0.498	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.844	-0.902	21.025	-10.793	-10.793	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.006	-0.020	23.893	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.025	-0.016	26.605	0.152	0.152	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.701	0.810	27.909	10.794	10.794	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.019	-0.008	31.563	0.215	0.215	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.057	0.021	35.139	0.037	0.037	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.047	0.033	37.096	0.089	0.089	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.972	-0.978	40.151	-7.760	-7.760	0.000	0.000	0.000	0.000
17	B	17	VAL	0	-0.087	-0.045	38.535	0.070	0.070	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.855	-0.904	36.231	-8.860	-8.860	0.000	0.000	0.000	0.000
19	B	19	THR	0	-0.011	-0.016	39.841	0.145	0.145	0.000	0.000	0.000	0.000
20	B	20	ALA	0	0.010	0.002	40.228	0.125	0.125	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.002	-0.003	35.360	-0.164	-0.164	0.000	0.000	0.000	0.000
22	B	22	HIS	1	0.824	0.913	32.570	9.539	9.539	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.027	-0.046	29.291	-0.064	-0.064	0.000	0.000	0.000	0.000
24	B	24	ALA	0	-0.030	0.001	27.413	0.220	0.220	0.000	0.000	0.000	0.000
25	B	25	PHE	0	-0.004	-0.016	23.582	-0.156	-0.156	0.000	0.000	0.000	0.000
26	B	26	TYR	0	0.033	0.014	20.598	0.198	0.198	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.900	-0.945	16.405	-17.503	-17.503	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.013	-0.011	14.412	-0.303	-0.303	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.036	0.023	9.760	-0.328	-0.328	0.000	0.000	0.000	0.000
30	B	30	TYR	0	0.007	-0.005	9.902	0.980	0.980	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.856	-0.915	7.186	-31.773	-31.773	0.000	0.000	0.000	0.000
32	B	32	ALA	0	-0.004	-0.012	8.923	2.203	2.203	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.089	-0.062	11.212	2.330	2.330	0.000	0.000	0.000	0.000
34	B	34	THR	0	0.040	0.030	11.524	0.869	0.869	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.022	-0.040	13.786	0.970	0.970	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.041	0.007	17.509	-0.431	-0.431	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.032	-0.016	20.008	0.307	0.307	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.809	-0.875	15.866	-17.578	-17.578	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.010	0.001	17.040	-0.337	-0.337	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.018	-0.017	17.885	0.163	0.163	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.016	0.016	20.486	0.414	0.414	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.042	0.019	14.119	-0.247	-0.247	0.000	0.000	0.000	0.000
43	B	43	ILE	0	0.018	0.000	18.207	0.078	0.078	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.817	0.904	20.798	11.952	11.952	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.927	-0.968	19.656	-14.629	-14.629	0.000	0.000	0.000	0.000
46	B	46	ASN	0	-0.111	-0.057	17.259	-0.160	-0.160	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.069	-0.029	18.563	0.084	0.084	0.000	0.000	0.000	0.000
48	B	48	ALA	0	-0.016	-0.015	22.342	0.585	0.585	0.000	0.000	0.000	0.000
49	B	49	PRO	0	0.064	0.041	25.283	0.235	0.235	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.830	-0.880	26.958	-10.491	-10.491	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.031	0.035	24.381	0.418	0.418	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.051	-0.015	28.233	-0.126	-0.126	0.000	0.000	0.000	0.000
53	B	53	TYR	0	0.050	0.004	23.856	0.092	0.092	0.000	0.000	0.000	0.000
54	B	54	ARG	1	0.876	0.941	29.537	8.908	8.908	0.000	0.000	0.000	0.000
55	B	55	TRP	0	-0.024	-0.023	25.217	-0.452	-0.452	0.000	0.000	0.000	0.000
56	B	56	SER	0	0.057	0.021	28.325	0.127	0.127	0.000	0.000	0.000	0.000
57	B	57	CYS	0	-0.126	-0.083	27.169	-0.459	-0.459	0.000	0.000	0.000	0.000
58	B	58	ARG	1	0.991	0.986	21.385	13.318	13.318	0.000	0.000	0.000	0.000
59	B	59	MET	0	0.009	-0.010	22.961	-0.472	-0.472	0.000	0.000	0.000	0.000
60	B	60	ALA	0	-0.001	-0.018	25.333	0.359	0.359	0.000	0.000	0.000	0.000
61	B	61	ILE	0	-0.013	-0.036	27.838	0.310	0.310	0.000	0.000	0.000	0.000
62	B	62	CYS	-1	-0.758	-0.710	30.204	-10.258	-10.258	0.000	0.000	0.000	0.000
63	B	63	GLY	0	0.009	0.012	31.409	0.257	0.257	0.000	0.000	0.000	0.000
64	B	64	SER	0	0.009	-0.093	30.705	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.013	0.020	26.532	-0.219	-0.219	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.018	0.004	28.445	-0.325	-0.325	0.000	0.000	0.000	0.000
67	B	67	MET	0	0.002	0.018	26.601	-0.036	-0.036	0.000	0.000	0.000	0.000
68	B	68	MET	0	-0.007	0.028	29.979	0.072	0.072	0.000	0.000	0.000	0.000
69	B	69	VAL	0	0.011	-0.009	23.741	-0.364	-0.364	0.000	0.000	0.000	0.000
70	B	70	ASN	0	-0.003	-0.014	24.464	0.088	0.088	0.000	0.000	0.000	0.000
71	B	71	ASN	0	-0.007	-0.010	28.100	0.378	0.378	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.004	0.026	28.818	0.319	0.319	0.000	0.000	0.000	0.000
73	B	73	PRO	0	0.017	0.013	29.737	-0.301	-0.301	0.000	0.000	0.000	0.000
74	B	74	LYS	1	0.914	0.948	24.449	11.712	11.712	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.032	0.008	26.721	0.110	0.110	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.099	0.043	23.429	-0.396	-0.396	0.000	0.000	0.000	0.000
77	B	77	CYS	0	-0.076	-0.060	21.888	-0.378	-0.378	0.000	0.000	0.000	0.000
78	B	78	LYS	1	0.884	0.948	22.263	11.586	11.586	0.000	0.000	0.000	0.000
79	B	79	THR	0	0.000	0.000	21.444	0.460	0.460	0.000	0.000	0.000	0.000
80	B	80	PHE	0	-0.011	-0.011	16.457	-0.095	-0.095	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.049	0.023	14.319	0.457	0.457	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.779	0.878	13.337	17.317	17.317	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.858	-0.914	15.017	-15.380	-15.380	0.000	0.000	0.000	0.000
84	B	84	TYR	0	-0.015	-0.027	18.026	0.975	0.975	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.012	-0.020	14.942	-0.032	-0.032	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.893	-0.927	17.478	-14.714	-14.714	0.000	0.000	0.000	0.000
87	B	87	GLY	0	-0.016	-0.007	20.697	0.625	0.625	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.045	-0.006	20.199	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.859	0.937	22.732	9.856	9.856	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.023	-0.013	23.555	0.165	0.165	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.808	-0.907	26.754	-9.588	-9.588	0.000	0.000	0.000	0.000
92	B	92	ALA	0	0.038	0.023	30.428	-0.131	-0.131	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.060	-0.021	32.815	0.075	0.075	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.075	0.008	34.215	0.216	0.216	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.048	-0.048	36.842	0.048	0.048	0.000	0.000	0.000	0.000
96	B	96	PHE	0	-0.026	0.010	37.888	0.186	0.186	0.000	0.000	0.000	0.000
97	B	97	PRO	0	0.030	0.021	39.803	-0.115	-0.115	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.011	-0.014	35.841	-0.167	-0.167	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.911	-0.944	37.986	-7.571	-7.571	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.876	0.905	32.628	9.519	9.519	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.821	-0.877	30.536	-10.403	-10.403	0.000	0.000	0.000	0.000
102	B	102	LEU	0	-0.001	-0.007	26.822	0.094	0.094	0.000	0.000	0.000	0.000
103	B	103	VAL	0	-0.088	-0.034	31.359	0.008	0.008	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.028	0.019	34.198	0.139	0.139	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.750	-0.850	37.279	-7.432	-7.432	0.000	0.000	0.000	0.000
106	B	106	MET	0	-0.055	-0.040	38.070	-0.102	-0.102	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.028	-0.031	41.095	0.076	0.076	0.000	0.000	0.000	0.000
108	B	108	HIS	0	0.071	0.036	44.805	0.060	0.060	0.000	0.000	0.000	0.000
109	B	109	PHE	0	-0.048	-0.017	40.086	0.026	0.026	0.000	0.000	0.000	0.000
110	B	110	ILE	0	-0.037	-0.019	41.380	0.014	0.014	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.840	-0.925	45.107	-6.345	-6.345	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.026	-0.022	46.753	0.183	0.183	0.000	0.000	0.000	0.000
113	B	113	LEU	0	-0.070	-0.034	43.234	0.078	0.078	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.924	-0.977	47.144	-6.462	-6.462	0.000	0.000	0.000	0.000
115	B	115	ALA	0	-0.027	-0.008	49.838	0.146	0.146	0.000	0.000	0.000	0.000
116	B	116	ILE	0	-0.085	-0.043	48.373	0.153	0.153	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.887	0.957	52.329	5.614	5.614	0.000	0.000	0.000	0.000
118	B	118	PRO	0	0.022	0.032	47.616	0.043	0.043	0.000	0.000	0.000	0.000
119	B	119	TYR	0	0.010	-0.018	48.942	-0.074	-0.074	0.000	0.000	0.000	0.000
120	B	120	ILE	0	-0.024	-0.008	51.476	0.080	0.080	0.000	0.000	0.000	0.000
121	B	121	ILE	0	0.022	0.010	54.065	0.051	0.051	0.000	0.000	0.000	0.000
122	B	122	GLY	0	-0.002	-0.006	57.660	0.009	0.009	0.000	0.000	0.000	0.000
123	B	123	ASN	0	-0.093	-0.051	57.569	0.141	0.141	0.000	0.000	0.000	0.000
124	B	124	SER	0	0.015	0.005	60.180	-0.055	-0.055	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.823	0.918	58.199	5.418	5.418	0.000	0.000	0.000	0.000
126	B	126	THR	0	-0.014	-0.026	59.552	-0.073	-0.073	0.000	0.000	0.000	0.000
127	B	127	ALA	0	0.006	-0.007	56.592	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.836	-0.897	58.231	-5.237	-5.237	0.000	0.000	0.000	0.000
129	B	129	GLN	0	-0.003	0.002	61.021	0.012	0.012	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.029	0.028	57.424	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	131	THR	0	-0.008	-0.004	52.316	0.006	0.006	0.000	0.000	0.000	0.000
132	B	132	ASN	0	-0.002	-0.007	54.885	0.166	0.166	0.000	0.000	0.000	0.000
133	B	133	ILE	0	0.011	0.010	54.835	-0.102	-0.102	0.000	0.000	0.000	0.000
134	B	134	GLN	0	-0.039	-0.022	50.449	-0.092	-0.092	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.010	-0.004	52.357	-0.100	-0.100	0.000	0.000	0.000	0.000
136	B	136	PRO	0	0.061	0.009	47.938	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	137	ALA	0	0.017	0.018	48.924	-0.091	-0.091	0.000	0.000	0.000	0.000
138	B	138	GLN	0	0.032	0.024	51.256	-0.042	-0.042	0.000	0.000	0.000	0.000
139	B	139	MET	0	-0.009	0.002	46.202	-0.075	-0.075	0.000	0.000	0.000	0.000
140	B	140	ALA	0	-0.005	-0.014	46.285	-0.093	-0.093	0.000	0.000	0.000	0.000
141	B	141	LYS	1	0.882	0.970	47.098	5.871	5.871	0.000	0.000	0.000	0.000
142	B	142	TYR	0	0.024	-0.007	46.353	-0.054	-0.054	0.000	0.000	0.000	0.000
143	B	143	HIS	0	-0.021	0.002	40.129	-0.119	-0.119	0.000	0.000	0.000	0.000
144	B	144	GLN	0	0.011	0.020	39.763	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.009	-0.006	41.018	-0.152	-0.152	0.000	0.000	0.000	0.000
146	B	146	SER	0	-0.054	-0.043	42.382	0.009	0.009	0.000	0.000	0.000	0.000
147	B	147	GLY	0	-0.003	0.011	38.246	-0.083	-0.083	0.000	0.000	0.000	0.000
148	B	148	CYS	0	-0.049	-0.029	37.048	-0.299	-0.299	0.000	0.000	0.000	0.000
149	B	149	ILE	0	-0.011	-0.007	32.088	0.056	0.056	0.000	0.000	0.000	0.000
150	B	150	ASN	0	0.022	-0.013	35.914	-0.079	-0.079	0.000	0.000	0.000	0.000
151	B	151	CYS	0	-0.007	0.017	32.923	0.071	0.071	0.000	0.000	0.000	0.000
152	B	152	GLY	0	0.061	0.047	34.595	-0.166	-0.166	0.000	0.000	0.000	0.000
153	B	153	LEU	0	-0.019	-0.009	30.635	0.134	0.134	0.000	0.000	0.000	0.000
154	B	154	CYS	0	-0.023	-0.009	35.031	0.070	0.070	0.000	0.000	0.000	0.000
155	B	155	TYR	0	0.010	-0.024	38.136	0.107	0.107	0.000	0.000	0.000	0.000
156	B	156	ALA	0	0.048	0.038	35.750	0.119	0.119	0.000	0.000	0.000	0.000
157	B	157	ALA	0	-0.033	-0.015	36.266	0.046	0.046	0.000	0.000	0.000	0.000
158	B	158	CYS	0	-0.061	-0.010	37.943	0.218	0.218	0.000	0.000	0.000	0.000
159	B	159	PRO	0	0.054	0.024	41.734	0.060	0.060	0.000	0.000	0.000	0.000
160	B	160	GLN	0	0.020	-0.024	43.601	0.126	0.126	0.000	0.000	0.000	0.000
161	B	161	PHE	0	-0.032	-0.010	41.865	0.085	0.085	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.026	0.019	43.884	0.023	0.023	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.074	-0.033	44.561	0.081	0.081	0.000	0.000	0.000	0.000
164	B	164	ASN	0	-0.040	-0.035	48.170	0.146	0.146	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.035	0.009	47.040	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.874	-0.928	48.103	-6.107	-6.107	0.000	0.000	0.000	0.000
167	B	167	PHE	0	-0.123	-0.053	46.088	0.029	0.029	0.000	0.000	0.000	0.000
168	B	168	ILE	0	0.047	0.029	47.743	-0.151	-0.151	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.026	0.028	45.367	-0.164	-0.164	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.012	-0.025	41.682	0.069	0.069	0.000	0.000	0.000	0.000
171	B	171	ALA	0	0.012	0.026	41.060	0.026	0.026	0.000	0.000	0.000	0.000
172	B	172	ALA	0	0.057	0.041	43.047	0.058	0.058	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.011	0.010	46.565	0.124	0.124	0.000	0.000	0.000	0.000
174	B	174	THR	0	-0.035	-0.040	42.709	0.074	0.074	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.008	-0.003	43.817	0.060	0.060	0.000	0.000	0.000	0.000
176	B	176	ALA	0	0.027	0.014	46.438	0.093	0.093	0.000	0.000	0.000	0.000
177	B	177	HIS	0	-0.036	-0.025	48.507	0.163	0.163	0.000	0.000	0.000	0.000
178	B	178	ARG	1	0.877	0.908	45.394	6.738	6.738	0.000	0.000	0.000	0.000
179	B	179	TYR	0	-0.048	-0.020	47.593	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.021	-0.009	51.303	0.166	0.166	0.000	0.000	0.000	0.000
181	B	181	GLU	-1	-0.863	-0.936	50.650	-5.849	-5.849	0.000	0.000	0.000	0.000
182	B	182	ASP	-1	-0.769	-0.823	50.283	-6.324	-6.324	0.000	0.000	0.000	0.000
183	B	183	SER	0	0.005	-0.004	52.370	0.057	0.057	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.782	0.867	48.873	6.400	6.400	0.000	0.000	0.000	0.000
185	B	185	ASP	-1	-0.743	-0.842	54.408	-5.681	-5.681	0.000	0.000	0.000	0.000
186	B	186	HIS	0	-0.017	-0.003	56.439	0.105	0.105	0.000	0.000	0.000	0.000
187	B	187	GLY	0	0.012	-0.008	58.100	0.107	0.107	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.932	0.968	56.885	5.418	5.418	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.931	0.966	57.950	4.932	4.932	0.000	0.000	0.000	0.000
190	B	190	GLU	-1	-0.919	-0.961	58.249	-5.147	-5.147	0.000	0.000	0.000	0.000
191	B	191	ARG	1	0.783	0.864	52.942	5.852	5.852	0.000	0.000	0.000	0.000
192	B	192	MET	0	-0.034	-0.009	56.315	-0.090	-0.090	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.004	0.006	58.241	-0.016	-0.016	0.000	0.000	0.000	0.000
194	B	194	GLN	0	0.040	0.023	54.032	-0.016	-0.016	0.000	0.000	0.000	0.000
195	B	195	LEU	0	-0.026	-0.018	51.802	-0.066	-0.066	0.000	0.000	0.000	0.000
196	B	196	ASN	0	0.014	-0.010	55.004	-0.105	-0.105	0.000	0.000	0.000	0.000
197	B	197	SER	0	0.033	0.041	55.737	0.085	0.085	0.000	0.000	0.000	0.000
198	B	198	GLN	0	-0.001	0.001	55.856	0.021	0.021	0.000	0.000	0.000	0.000
199	B	199	ASN	0	0.045	0.030	52.930	-0.076	-0.076	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.067	0.032	52.030	-0.134	-0.134	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.058	-0.048	51.436	-0.109	-0.109	0.000	0.000	0.000	0.000
202	B	202	TRP	0	-0.034	-0.034	52.321	-0.101	-0.101	0.000	0.000	0.000	0.000
203	B	203	SER	0	0.041	0.042	50.773	0.057	0.057	0.000	0.000	0.000	0.000
204	B	204	CYS	0	-0.050	0.007	47.631	-0.163	-0.163	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.030	0.012	48.297	0.072	0.072	0.000	0.000	0.000	0.000
206	B	206	PHE	0	-0.029	-0.034	44.900	-0.029	-0.029	0.000	0.000	0.000	0.000
207	B	207	VAL	0	0.042	0.022	42.198	-0.040	-0.040	0.000	0.000	0.000	0.000
208	B	208	GLY	0	0.038	0.025	42.377	-0.115	-0.115	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.036	0.006	33.207	-0.129	-0.129	0.000	0.000	0.000	0.000
210	B	210	CYS	0	-0.030	-0.009	37.389	-0.171	-0.171	0.000	0.000	0.000	0.000
211	B	211	SER	0	-0.038	-0.063	37.847	-0.124	-0.124	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.917	-0.947	34.456	-9.067	-9.067	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.021	0.007	32.714	-0.286	-0.286	0.000	0.000	0.000	0.000
214	B	214	CYS	0	-0.067	0.006	32.813	-0.180	-0.180	0.000	0.000	0.000	0.000
215	B	215	PRO	0	-0.003	-0.015	29.983	-0.108	-0.108	0.000	0.000	0.000	0.000
216	B	216	LYS	1	0.819	0.895	30.091	9.744	9.744	0.000	0.000	0.000	0.000
217	B	217	HIS	0	0.026	0.015	30.997	0.359	0.359	0.000	0.000	0.000	0.000
218	B	218	VAL	0	0.040	0.005	35.879	0.181	0.181	0.000	0.000	0.000	0.000
219	B	219	ASP	-1	-0.821	-0.881	38.925	-7.217	-7.217	0.000	0.000	0.000	0.000
220	B	220	PRO	0	0.049	0.014	39.763	0.189	0.189	0.000	0.000	0.000	0.000
221	B	221	ALA	0	-0.013	-0.007	42.478	0.199	0.199	0.000	0.000	0.000	0.000
222	B	222	ALA	0	0.003	0.005	44.188	0.215	0.215	0.000	0.000	0.000	0.000
223	B	223	ALA	0	0.004	0.012	45.418	0.186	0.186	0.000	0.000	0.000	0.000
224	B	224	ILE	0	0.011	-0.006	45.442	0.170	0.170	0.000	0.000	0.000	0.000
225	B	225	GLN	0	0.021	0.015	48.605	0.174	0.174	0.000	0.000	0.000	0.000
226	B	226	GLN	0	0.013	0.010	48.096	0.184	0.184	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.067	0.032	51.193	0.138	0.138	0.000	0.000	0.000	0.000
228	B	228	LYS	1	0.830	0.916	51.195	6.254	6.254	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.009	0.013	54.774	0.146	0.146	0.000	0.000	0.000	0.000
230	B	230	GLU	-1	-0.806	-0.891	55.614	-5.366	-5.366	0.000	0.000	0.000	0.000
231	B	231	SER	0	0.004	-0.020	56.885	0.109	0.109	0.000	0.000	0.000	0.000
232	B	232	SER	0	-0.007	-0.022	58.638	0.104	0.104	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.807	0.887	58.218	5.526	5.526	0.000	0.000	0.000	0.000
234	B	234	ASP	-1	-0.862	-0.919	61.094	-5.051	-5.051	0.000	0.000	0.000	0.000
235	B	235	PHE	0	0.039	0.021	62.663	0.088	0.088	0.000	0.000	0.000	0.000
236	B	236	LEU	0	0.006	0.014	64.514	0.093	0.093	0.000	0.000	0.000	0.000
237	B	237	ILE	0	-0.009	-0.017	64.570	0.092	0.092	0.000	0.000	0.000	0.000
238	B	238	ALA	0	-0.049	-0.031	66.630	0.082	0.082	0.000	0.000	0.000	0.000
239	B	239	THR	0	-0.038	-0.026	68.267	0.072	0.072	0.000	0.000	0.000	0.000
240	B	240	LEU	0	-0.039	-0.021	70.324	0.078	0.078	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.904	0.974	69.500	4.624	4.624	0.000	0.000	0.000	0.000
242	B	242	PRO	0	-0.016	-0.003	73.554	-0.013	-0.013	0.000	0.000	0.000	0.000
243	B	243	ARG	0	0.007	0.006	74.935	-0.070	-0.070	0.000	0.000	0.000	0.000

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