FMO DATABASE

FMODB ID: GR4G1

Calculation Name: 4XHF-B-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide

Ligand 3-letter code: FMN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XHF

Chain ID: B

ChEMBL ID:

UniProt ID: Q8EID8

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	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2725434.832709
FMO2-HF: Nuclear repulsion	2638151.368841
FMO2-HF: Total energy	-87283.463868
FMO2-MP2: Total energy	-87538.876351

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:-3: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.
109.666	112.057	0.001	-0.933	-1.457	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.935 / q_NPA : 0.951

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	-1	GLY	0	0.029	0.027	3.446	8.394	9.893	-0.005	-0.647	-0.847	-0.001
4	A	0	SER	0	0.060	0.026	3.422	9.391	10.140	0.007	-0.271	-0.484	0.000
5	A	33	LEU	0	0.019	0.003	5.139	7.158	7.301	-0.001	-0.015	-0.126	0.000
6	A	34	LYS	1	0.938	0.964	7.050	35.464	35.464	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.867	-0.935	7.239	-35.762	-35.762	0.000	0.000	0.000	0.000
8	A	36	ARG	1	0.967	0.981	7.118	39.288	39.288	0.000	0.000	0.000	0.000
9	A	37	LYS	1	0.897	0.955	10.505	29.119	29.119	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.015	-0.006	12.333	1.552	1.552	0.000	0.000	0.000	0.000
11	A	39	ALA	0	0.022	0.008	13.606	1.392	1.392	0.000	0.000	0.000	0.000
12	A	40	LYS	1	0.983	1.002	15.209	20.152	20.152	0.000	0.000	0.000	0.000
13	A	41	LYS	1	0.989	0.991	15.532	20.283	20.283	0.000	0.000	0.000	0.000
14	A	42	ARG	1	0.870	0.914	15.027	19.311	19.311	0.000	0.000	0.000	0.000
15	A	43	ASP	-1	-0.814	-0.887	19.459	-15.154	-15.154	0.000	0.000	0.000	0.000
16	A	44	GLU	-1	-0.960	-0.985	20.798	-14.085	-14.085	0.000	0.000	0.000	0.000
17	A	45	LEU	0	0.001	0.014	22.811	0.636	0.636	0.000	0.000	0.000	0.000
18	A	46	GLN	0	-0.003	-0.018	23.486	0.415	0.415	0.000	0.000	0.000	0.000
19	A	47	ARG	1	0.946	0.986	22.462	13.751	13.751	0.000	0.000	0.000	0.000
20	A	48	TYR	0	0.004	-0.018	25.219	0.614	0.614	0.000	0.000	0.000	0.000
21	A	49	VAL	0	-0.013	0.002	28.372	0.426	0.426	0.000	0.000	0.000	0.000
22	A	50	LEU	0	-0.005	0.001	29.431	0.362	0.362	0.000	0.000	0.000	0.000
23	A	51	MET	0	-0.013	-0.005	31.345	0.188	0.188	0.000	0.000	0.000	0.000
24	A	52	ALA	0	-0.027	-0.004	32.999	0.315	0.315	0.000	0.000	0.000	0.000
25	A	53	ALA	0	0.007	-0.007	34.424	0.294	0.294	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.890	-0.925	36.296	-7.666	-7.666	0.000	0.000	0.000	0.000
27	A	55	VAL	0	-0.002	0.004	34.616	0.186	0.186	0.000	0.000	0.000	0.000
28	A	56	ASN	0	0.029	0.004	34.860	-0.320	-0.320	0.000	0.000	0.000	0.000
29	A	57	LEU	0	0.002	-0.010	29.421	-0.222	-0.222	0.000	0.000	0.000	0.000
30	A	58	GLY	0	0.023	0.020	30.843	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	59	GLN	0	-0.023	-0.020	31.077	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	60	GLY	0	-0.004	-0.009	27.614	-0.176	-0.176	0.000	0.000	0.000	0.000
33	A	61	ASN	0	-0.027	-0.041	22.520	-0.457	-0.457	0.000	0.000	0.000	0.000
34	A	62	GLU	-1	-0.801	-0.877	25.855	-10.083	-10.083	0.000	0.000	0.000	0.000
35	A	63	PHE	0	-0.009	0.006	22.714	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.800	0.873	20.094	14.762	14.762	0.000	0.000	0.000	0.000
37	A	65	ASP	-1	-0.887	-0.936	25.694	-11.768	-11.768	0.000	0.000	0.000	0.000
38	A	66	ILE	0	-0.010	-0.001	28.254	0.250	0.250	0.000	0.000	0.000	0.000
39	A	67	PHE	0	0.017	0.007	26.476	0.154	0.154	0.000	0.000	0.000	0.000
40	A	68	ALA	0	-0.041	-0.028	26.404	0.173	0.173	0.000	0.000	0.000	0.000
41	A	69	LYS	1	0.929	0.981	28.367	9.041	9.041	0.000	0.000	0.000	0.000
42	A	70	SER	0	-0.009	-0.016	32.069	0.384	0.384	0.000	0.000	0.000	0.000
43	A	71	VAL	0	-0.026	-0.007	29.923	0.269	0.269	0.000	0.000	0.000	0.000
44	A	72	LYS	1	0.952	0.988	29.880	10.154	10.154	0.000	0.000	0.000	0.000
45	A	73	PRO	0	-0.013	-0.015	26.581	0.169	0.169	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.059	-0.031	29.225	0.120	0.120	0.000	0.000	0.000	0.000
47	A	75	LEU	0	0.030	0.026	26.830	-0.215	-0.215	0.000	0.000	0.000	0.000
48	A	76	ILE	0	-0.036	-0.016	29.767	0.323	0.323	0.000	0.000	0.000	0.000
49	A	77	ASN	0	0.091	0.071	32.844	0.181	0.181	0.000	0.000	0.000	0.000
50	A	78	LEU	0	-0.052	-0.034	33.324	0.313	0.313	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.846	-0.908	36.490	-8.375	-8.375	0.000	0.000	0.000	0.000
52	A	80	THR	0	-0.040	-0.036	37.805	0.281	0.281	0.000	0.000	0.000	0.000
53	A	81	GLY	0	-0.010	-0.005	38.673	0.223	0.223	0.000	0.000	0.000	0.000
54	A	82	LYS	1	0.845	0.909	37.513	7.833	7.833	0.000	0.000	0.000	0.000
55	A	83	VAL	0	-0.028	-0.020	33.127	-0.196	-0.196	0.000	0.000	0.000	0.000
56	A	84	ASP	-1	-0.831	-0.911	30.837	-9.624	-9.624	0.000	0.000	0.000	0.000
57	A	85	SER	0	-0.085	-0.052	29.327	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	86	ASP	-1	-0.844	-0.938	23.163	-14.118	-14.118	0.000	0.000	0.000	0.000
59	A	87	ALA	0	-0.017	-0.005	21.352	0.166	0.166	0.000	0.000	0.000	0.000
60	A	88	ASN	0	-0.083	-0.061	17.613	0.429	0.429	0.000	0.000	0.000	0.000
61	A	89	VAL	0	0.089	0.048	21.294	-0.382	-0.382	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.017	-0.002	21.368	0.127	0.127	0.000	0.000	0.000	0.000
63	A	91	ASP	-1	-0.840	-0.885	16.807	-18.864	-18.864	0.000	0.000	0.000	0.000
64	A	92	PHE	0	0.015	0.022	18.569	-0.751	-0.751	0.000	0.000	0.000	0.000
65	A	93	ASP	-1	-0.893	-0.956	18.479	-16.545	-16.545	0.000	0.000	0.000	0.000
66	A	94	GLU	-1	-0.815	-0.917	20.984	-12.115	-12.115	0.000	0.000	0.000	0.000
67	A	95	ARG	1	0.752	0.860	21.394	14.106	14.106	0.000	0.000	0.000	0.000
68	A	96	MET	0	-0.020	-0.025	18.745	0.280	0.280	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.012	0.019	22.221	0.387	0.387	0.000	0.000	0.000	0.000
70	A	98	ALA	0	0.026	0.014	25.061	0.478	0.478	0.000	0.000	0.000	0.000
71	A	99	ILE	0	-0.045	-0.019	24.116	0.413	0.413	0.000	0.000	0.000	0.000
72	A	100	ASN	0	0.000	-0.007	23.933	0.483	0.483	0.000	0.000	0.000	0.000
73	A	101	PRO	0	0.000	0.013	25.830	0.265	0.265	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.903	-0.931	25.880	-11.893	-11.893	0.000	0.000	0.000	0.000
75	A	103	THR	0	-0.046	-0.035	25.816	0.029	0.029	0.000	0.000	0.000	0.000
76	A	104	SER	0	-0.075	-0.037	28.768	0.084	0.084	0.000	0.000	0.000	0.000
77	A	105	SER	0	0.035	0.015	30.918	0.317	0.317	0.000	0.000	0.000	0.000
78	A	106	THR	0	-0.026	-0.011	34.332	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	107	PRO	0	-0.030	0.001	35.738	0.216	0.216	0.000	0.000	0.000	0.000
80	A	108	LYS	1	0.896	0.931	38.684	7.961	7.961	0.000	0.000	0.000	0.000
81	A	109	LYS	1	0.915	0.949	42.103	7.003	7.003	0.000	0.000	0.000	0.000
82	A	110	ASP	-1	-0.751	-0.863	36.789	-8.980	-8.980	0.000	0.000	0.000	0.000
83	A	111	ILE	0	-0.047	-0.032	39.534	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.021	0.011	35.862	0.047	0.047	0.000	0.000	0.000	0.000
85	A	113	LYS	1	0.868	0.937	35.752	7.816	7.816	0.000	0.000	0.000	0.000
86	A	114	ILE	0	0.050	0.024	32.249	-0.207	-0.207	0.000	0.000	0.000	0.000
87	A	115	LYS	1	0.868	0.943	31.860	8.610	8.610	0.000	0.000	0.000	0.000
88	A	116	THR	0	-0.052	-0.040	29.514	0.339	0.339	0.000	0.000	0.000	0.000
89	A	117	ARG	1	0.794	0.874	31.993	8.881	8.881	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.048	0.030	28.690	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	119	ASN	0	0.008	-0.002	30.500	0.505	0.505	0.000	0.000	0.000	0.000
92	A	120	ASP	-1	-0.807	-0.900	29.237	-10.189	-10.189	0.000	0.000	0.000	0.000
93	A	121	ALA	0	-0.047	-0.031	29.401	-0.297	-0.297	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.770	0.891	22.078	13.687	13.687	0.000	0.000	0.000	0.000
95	A	123	VAL	0	-0.030	-0.013	28.825	0.158	0.158	0.000	0.000	0.000	0.000
96	A	124	PHE	0	0.012	-0.018	26.697	-0.375	-0.375	0.000	0.000	0.000	0.000
97	A	125	LYS	1	0.939	0.997	32.055	8.745	8.745	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.016	0.010	33.302	-0.258	-0.258	0.000	0.000	0.000	0.000
99	A	127	PHE	0	-0.042	-0.026	35.452	0.294	0.294	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.765	-0.861	37.475	-7.690	-7.690	0.000	0.000	0.000	0.000
101	A	129	ASP	-1	-0.910	-0.960	39.458	-8.200	-8.200	0.000	0.000	0.000	0.000
102	A	130	SER	0	-0.148	-0.093	40.439	0.082	0.082	0.000	0.000	0.000	0.000
103	A	131	GLY	0	-0.005	-0.002	39.909	0.068	0.068	0.000	0.000	0.000	0.000
104	A	132	LYS	1	0.928	0.973	40.988	6.846	6.846	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.040	-0.025	38.882	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	134	SER	0	0.017	0.003	39.318	0.211	0.211	0.000	0.000	0.000	0.000
107	A	135	SER	0	-0.029	-0.024	37.797	0.023	0.023	0.000	0.000	0.000	0.000
108	A	136	VAL	0	-0.013	-0.009	36.240	-0.161	-0.161	0.000	0.000	0.000	0.000
109	A	137	VAL	0	-0.010	0.004	32.557	0.105	0.105	0.000	0.000	0.000	0.000
110	A	138	VAL	0	0.013	0.006	33.127	-0.216	-0.216	0.000	0.000	0.000	0.000
111	A	139	PRO	0	0.010	0.011	29.326	0.093	0.093	0.000	0.000	0.000	0.000
112	A	140	PHE	0	-0.051	-0.027	31.449	0.315	0.315	0.000	0.000	0.000	0.000
113	A	141	TYR	0	0.021	-0.001	30.052	-0.301	-0.301	0.000	0.000	0.000	0.000
114	A	142	GLY	0	0.047	0.008	32.086	0.272	0.272	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.838	0.941	32.876	9.173	9.173	0.000	0.000	0.000	0.000
116	A	144	GLY	0	0.015	0.011	33.400	0.331	0.331	0.000	0.000	0.000	0.000
117	A	145	LEU	0	-0.082	-0.047	35.172	0.113	0.113	0.000	0.000	0.000	0.000
118	A	146	TRP	0	-0.021	-0.019	31.679	0.008	0.008	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.061	-0.034	28.660	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	148	MET	0	-0.042	-0.010	27.884	0.454	0.454	0.000	0.000	0.000	0.000
121	A	149	ILE	0	-0.007	-0.004	29.076	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	150	TYR	0	0.026	-0.007	26.357	0.063	0.063	0.000	0.000	0.000	0.000
123	A	151	GLY	0	0.025	0.002	29.576	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	152	TYR	0	-0.013	-0.003	26.043	-0.221	-0.221	0.000	0.000	0.000	0.000
125	A	153	VAL	0	0.017	0.004	32.561	0.191	0.191	0.000	0.000	0.000	0.000
126	A	154	ALA	0	-0.004	0.011	36.065	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	155	VAL	0	-0.022	-0.007	37.560	0.201	0.201	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.852	-0.941	40.649	-7.308	-7.308	0.000	0.000	0.000	0.000
129	A	157	PRO	0	-0.016	-0.025	43.296	0.003	0.003	0.000	0.000	0.000	0.000
130	A	158	ASP	-1	-0.754	-0.828	44.738	-6.832	-6.832	0.000	0.000	0.000	0.000
131	A	159	PHE	0	-0.067	-0.047	41.410	0.019	0.019	0.000	0.000	0.000	0.000
132	A	160	ASN	0	-0.002	-0.013	44.753	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	161	THR	0	0.006	-0.023	45.659	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	162	ILE	0	-0.040	-0.013	40.696	-0.193	-0.193	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.887	0.955	39.799	8.059	8.059	0.000	0.000	0.000	0.000
136	A	164	GLY	0	0.063	0.021	38.691	0.067	0.067	0.000	0.000	0.000	0.000
137	A	165	VAL	0	-0.038	-0.015	36.445	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	166	VAL	0	-0.001	0.002	31.031	0.021	0.021	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.016	-0.010	31.583	-0.217	-0.217	0.000	0.000	0.000	0.000
140	A	168	TYR	0	-0.005	-0.001	24.715	-0.089	-0.089	0.000	0.000	0.000	0.000
141	A	169	GLU	-1	-0.818	-0.868	23.396	-14.127	-14.127	0.000	0.000	0.000	0.000
142	A	170	HIS	0	0.009	0.006	26.997	0.431	0.431	0.000	0.000	0.000	0.000
143	A	171	GLY	0	0.023	0.006	27.291	-0.426	-0.426	0.000	0.000	0.000	0.000
144	A	172	GLU	-1	-0.753	-0.846	28.414	-9.169	-9.169	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.010	-0.011	31.538	-0.133	-0.133	0.000	0.000	0.000	0.000
146	A	174	PRO	0	0.033	0.004	30.722	0.222	0.222	0.000	0.000	0.000	0.000
147	A	175	GLY	0	0.019	0.012	33.526	0.169	0.169	0.000	0.000	0.000	0.000
148	A	176	ILE	0	-0.064	-0.025	36.488	0.292	0.292	0.000	0.000	0.000	0.000
149	A	177	GLY	0	0.016	-0.004	35.720	0.131	0.131	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.819	-0.917	32.623	-9.317	-9.317	0.000	0.000	0.000	0.000
151	A	179	PHE	0	0.006	0.008	34.034	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	180	VAL	0	-0.034	-0.013	33.278	0.071	0.071	0.000	0.000	0.000	0.000
153	A	181	THR	0	-0.035	-0.033	30.391	-0.112	-0.112	0.000	0.000	0.000	0.000
154	A	182	ASP	-1	-0.794	-0.878	33.496	-8.382	-8.382	0.000	0.000	0.000	0.000
155	A	183	PRO	0	0.029	0.007	34.963	0.191	0.191	0.000	0.000	0.000	0.000
156	A	184	HIS	1	0.832	0.909	37.526	8.160	8.160	0.000	0.000	0.000	0.000
157	A	185	TRP	0	0.021	0.006	37.698	0.094	0.094	0.000	0.000	0.000	0.000
158	A	186	LEU	0	-0.017	-0.010	34.415	0.114	0.114	0.000	0.000	0.000	0.000
159	A	187	SER	0	-0.015	-0.024	39.029	0.060	0.060	0.000	0.000	0.000	0.000
160	A	188	LEU	0	-0.060	-0.020	41.716	0.153	0.153	0.000	0.000	0.000	0.000
161	A	189	TRP	0	0.005	-0.022	40.662	0.196	0.196	0.000	0.000	0.000	0.000
162	A	190	LYS	1	0.807	0.911	41.532	7.652	7.652	0.000	0.000	0.000	0.000
163	A	191	GLY	0	0.011	0.009	43.916	0.158	0.158	0.000	0.000	0.000	0.000
164	A	192	LYS	1	0.793	0.918	45.575	6.810	6.810	0.000	0.000	0.000	0.000
165	A	193	GLN	0	-0.010	-0.012	46.287	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.003	0.002	41.689	0.046	0.046	0.000	0.000	0.000	0.000
167	A	195	PHE	0	-0.043	-0.027	43.741	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	196	ASP	-1	-0.860	-0.941	48.831	-6.064	-6.064	0.000	0.000	0.000	0.000
169	A	197	ASP	-1	-0.861	-0.936	52.217	-5.905	-5.905	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.854	0.933	54.222	5.841	5.841	0.000	0.000	0.000	0.000
171	A	199	GLY	0	0.025	0.025	50.096	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	200	LYS	1	0.835	0.918	48.910	6.436	6.436	0.000	0.000	0.000	0.000
173	A	201	PHE	0	0.023	0.006	42.976	0.060	0.060	0.000	0.000	0.000	0.000
174	A	202	ALA	0	-0.020	-0.017	47.405	0.096	0.096	0.000	0.000	0.000	0.000
175	A	203	MET	0	0.004	0.051	44.388	0.110	0.110	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.828	0.908	46.421	6.752	6.752	0.000	0.000	0.000	0.000
177	A	205	LEU	0	0.009	0.017	42.078	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	206	VAL	0	-0.014	-0.002	46.648	0.088	0.088	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.927	0.951	49.410	6.227	6.227	0.000	0.000	0.000	0.000
180	A	208	GLY	0	0.011	-0.001	51.477	0.093	0.093	0.000	0.000	0.000	0.000
181	A	209	GLY	0	0.003	0.026	51.541	0.092	0.092	0.000	0.000	0.000	0.000
182	A	210	VAL	0	-0.054	-0.016	48.976	0.102	0.102	0.000	0.000	0.000	0.000
183	A	211	LYS	1	0.924	0.952	52.025	5.745	5.745	0.000	0.000	0.000	0.000
184	A	212	GLU	-1	-0.890	-0.953	52.136	-6.136	-6.136	0.000	0.000	0.000	0.000
185	A	213	GLY	0	0.012	0.002	52.649	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	214	ASP	-1	-0.877	-0.912	52.789	-6.178	-6.178	0.000	0.000	0.000	0.000
187	A	215	ILE	0	0.068	0.030	51.017	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	216	HIS	1	0.840	0.899	49.196	6.311	6.311	0.000	0.000	0.000	0.000
189	A	217	GLY	0	0.047	0.025	48.639	-0.131	-0.131	0.000	0.000	0.000	0.000
190	A	218	VAL	0	0.015	0.004	44.008	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	219	ASP	-1	-0.796	-0.897	46.160	-6.633	-6.633	0.000	0.000	0.000	0.000
192	A	220	ALA	0	-0.039	-0.020	44.897	-0.221	-0.221	0.000	0.000	0.000	0.000
193	A	221	VAL	0	0.037	0.026	41.931	0.133	0.133	0.000	0.000	0.000	0.000
194	A	222	SER	0	-0.002	-0.019	44.481	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	223	GLY	0	0.007	0.009	44.409	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	224	ALA	0	0.055	0.034	39.913	-0.122	-0.122	0.000	0.000	0.000	0.000
197	A	225	THR	0	-0.050	-0.032	41.157	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	226	MET	0	-0.036	-0.021	40.351	0.009	0.009	0.000	0.000	0.000	0.000
199	A	227	THR	0	0.024	-0.003	35.732	0.029	0.029	0.000	0.000	0.000	0.000
200	A	228	GLY	0	0.052	0.024	38.217	-0.120	-0.120	0.000	0.000	0.000	0.000
201	A	229	ARG	1	0.885	0.932	40.601	7.029	7.029	0.000	0.000	0.000	0.000
202	A	230	GLY	0	0.045	0.033	37.550	0.053	0.053	0.000	0.000	0.000	0.000
203	A	231	VAL	0	0.045	0.022	35.878	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	232	GLN	0	-0.016	-0.011	37.954	0.134	0.134	0.000	0.000	0.000	0.000
205	A	233	ARG	1	0.953	0.970	40.083	7.582	7.582	0.000	0.000	0.000	0.000
206	A	234	ALA	0	0.023	0.020	35.348	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	235	MET	0	-0.020	-0.001	37.333	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	236	GLU	-1	-0.940	-0.976	39.400	-7.090	-7.090	0.000	0.000	0.000	0.000
209	A	237	PHE	0	-0.044	-0.024	35.914	0.121	0.121	0.000	0.000	0.000	0.000
210	A	238	TRP	0	0.006	0.005	32.459	0.053	0.053	0.000	0.000	0.000	0.000
211	A	239	PHE	0	0.015	0.009	37.976	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	240	GLY	0	0.041	0.028	41.200	0.269	0.269	0.000	0.000	0.000	0.000
213	A	241	VAL	0	-0.030	-0.036	42.082	-0.112	-0.112	0.000	0.000	0.000	0.000
214	A	242	GLU	-1	-0.784	-0.872	39.464	-7.974	-7.974	0.000	0.000	0.000	0.000
215	A	243	GLY	0	0.028	0.032	37.541	-0.295	-0.295	0.000	0.000	0.000	0.000
216	A	244	PHE	0	0.030	-0.007	32.841	0.058	0.058	0.000	0.000	0.000	0.000
217	A	245	GLN	0	-0.047	-0.019	38.822	0.170	0.170	0.000	0.000	0.000	0.000
218	A	246	THR	0	0.033	0.017	40.881	0.193	0.193	0.000	0.000	0.000	0.000
219	A	247	PHE	0	0.074	0.025	36.601	0.070	0.070	0.000	0.000	0.000	0.000
220	A	248	PHE	0	-0.006	-0.013	38.735	0.075	0.075	0.000	0.000	0.000	0.000
221	A	249	ASN	0	-0.014	0.003	42.296	0.184	0.184	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.020	0.026	41.438	0.163	0.163	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.068	-0.035	39.064	0.002	0.002	0.000	0.000	0.000	0.000
224	A	252	LYS	1	0.816	0.903	43.266	7.103	7.103	0.000	0.000	0.000	0.000
225	A	253	ALA	-1	-0.940	-0.938	46.257	-6.744	-6.744	0.000	0.000	0.000	0.000

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