FMO DATABASE

FMODB ID: 3ML5L

Calculation Name: 3UST-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UST

Chain ID: A

ChEMBL ID:

UniProt ID: O92452

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3591046.139664
FMO2-HF: Nuclear repulsion	3484556.426836
FMO2-HF: Total energy	-106489.712828
FMO2-MP2: Total energy	-106791.611401

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:SER)

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

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.
9.463	13.88	0.178	-2.35	-2.246	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.887

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	MET	0	-0.037	-0.035	2.845	-21.755	-18.162	0.167	-2.117	-1.643	-0.015
55	A	53	LYS	1	0.878	0.947	3.306	36.188	36.692	0.013	-0.132	-0.385	0.000
56	A	54	TYR	0	0.012	-0.009	3.950	-6.876	-6.634	-0.001	-0.087	-0.154	0.000
130	A	129	LYS	1	0.881	0.946	4.434	42.606	42.684	-0.001	-0.014	-0.064	0.000
4	A	2	ILE	0	-0.006	0.015	5.407	5.990	5.990	0.000	0.000	0.000	0.000
5	A	3	PRO	0	0.005	0.015	7.998	-2.013	-2.013	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.028	-0.016	8.315	1.668	1.668	0.000	0.000	0.000	0.000
7	A	5	THR	0	0.075	0.045	11.317	1.798	1.798	0.000	0.000	0.000	0.000
8	A	6	PRO	0	0.029	0.005	15.040	-0.330	-0.330	0.000	0.000	0.000	0.000
9	A	7	LEU	0	0.001	0.020	18.039	0.311	0.311	0.000	0.000	0.000	0.000
10	A	8	PHE	0	0.066	0.031	9.100	0.346	0.346	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.041	-0.031	14.471	-0.668	-0.668	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.810	0.869	15.405	14.152	14.152	0.000	0.000	0.000	0.000
13	A	11	TYR	0	-0.004	-0.028	15.835	0.646	0.646	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.915	0.960	10.959	23.975	23.975	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.806	-0.898	15.243	-14.676	-14.676	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.041	-0.049	18.367	0.801	0.801	0.000	0.000	0.000	0.000
17	A	15	TYR	0	-0.003	-0.006	14.185	0.529	0.529	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.042	-0.001	14.413	0.097	0.097	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.033	0.008	18.184	0.694	0.694	0.000	0.000	0.000	0.000
20	A	18	TYR	0	-0.025	-0.046	20.701	0.574	0.574	0.000	0.000	0.000	0.000
21	A	19	SER	0	-0.020	-0.029	18.037	0.272	0.272	0.000	0.000	0.000	0.000
22	A	20	PHE	0	-0.018	-0.004	20.363	0.395	0.395	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.874	0.925	22.841	11.032	11.032	0.000	0.000	0.000	0.000
24	A	22	LEU	0	0.002	0.004	22.359	0.462	0.462	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.022	-0.016	22.194	0.314	0.314	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.819	-0.897	25.305	-9.694	-9.694	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.015	-0.016	28.214	0.413	0.413	0.000	0.000	0.000	0.000
28	A	26	LEU	0	-0.070	-0.025	25.175	0.267	0.267	0.000	0.000	0.000	0.000
29	A	27	ARG	1	0.856	0.929	29.643	9.650	9.650	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.006	0.010	32.585	0.299	0.299	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.041	-0.034	31.834	0.186	0.186	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.987	0.988	33.883	8.198	8.198	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.021	-0.014	35.260	0.174	0.174	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.109	0.050	33.680	-0.249	-0.249	0.000	0.000	0.000	0.000
35	A	33	HIS	0	0.006	0.003	31.876	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.011	0.000	30.523	-0.287	-0.287	0.000	0.000	0.000	0.000
37	A	35	THR	0	0.095	0.057	29.489	-0.288	-0.288	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.949	1.001	27.697	9.499	9.499	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.046	-0.010	26.230	-0.459	-0.459	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.040	0.023	25.168	-0.521	-0.521	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.057	0.013	23.827	-0.530	-0.530	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.085	-0.028	21.928	-0.633	-0.633	0.000	0.000	0.000	0.000
43	A	41	GLN	0	0.025	-0.008	20.336	-1.058	-1.058	0.000	0.000	0.000	0.000
44	A	42	ALA	0	0.065	0.031	19.416	-0.768	-0.768	0.000	0.000	0.000	0.000
45	A	43	THR	0	-0.016	-0.015	17.281	-0.831	-0.831	0.000	0.000	0.000	0.000
46	A	44	TYR	0	-0.033	-0.031	15.826	-0.937	-0.937	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.014	0.019	14.686	-1.245	-1.245	0.000	0.000	0.000	0.000
48	A	46	TYR	0	0.061	0.024	14.013	-1.489	-1.489	0.000	0.000	0.000	0.000
49	A	47	HIS	1	0.794	0.875	10.597	21.238	21.238	0.000	0.000	0.000	0.000
50	A	48	PHE	0	0.028	-0.008	10.080	-2.075	-2.075	0.000	0.000	0.000	0.000
51	A	49	ALA	0	0.006	0.025	9.554	-2.046	-2.046	0.000	0.000	0.000	0.000
52	A	50	CYS	0	-0.140	-0.083	9.605	-1.957	-1.957	0.000	0.000	0.000	0.000
53	A	51	LEU	0	0.041	0.040	9.256	-1.337	-1.337	0.000	0.000	0.000	0.000
54	A	52	MET	0	0.001	0.012	6.312	-0.696	-0.696	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.954	0.973	6.343	34.785	34.785	0.000	0.000	0.000	0.000
58	A	56	ASP	-1	-0.838	-0.899	8.241	-21.311	-21.311	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.009	0.004	10.646	1.656	1.656	0.000	0.000	0.000	0.000
60	A	58	GLN	0	-0.025	-0.006	12.338	-0.264	-0.264	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.951	0.965	14.355	17.745	17.745	0.000	0.000	0.000	0.000
62	A	60	TYR	0	-0.009	0.006	15.825	0.602	0.602	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.780	-0.895	17.315	-15.617	-15.617	0.000	0.000	0.000	0.000
64	A	62	VAL	0	-0.010	-0.019	15.526	0.342	0.342	0.000	0.000	0.000	0.000
65	A	63	GLN	0	-0.040	-0.010	18.577	0.624	0.624	0.000	0.000	0.000	0.000
66	A	64	GLN	0	0.091	0.037	21.490	0.097	0.097	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.053	-0.013	19.657	0.444	0.444	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.031	-0.019	20.658	0.432	0.432	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.926	-0.977	24.165	-10.914	-10.914	0.000	0.000	0.000	0.000
70	A	68	TRP	0	-0.025	-0.012	25.531	0.188	0.188	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.017	-0.019	25.781	0.328	0.328	0.000	0.000	0.000	0.000
72	A	70	ILE	0	-0.066	-0.044	27.659	0.272	0.272	0.000	0.000	0.000	0.000
73	A	71	ASN	0	-0.035	-0.016	30.146	0.501	0.501	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.002	0.022	30.751	0.237	0.237	0.000	0.000	0.000	0.000
75	A	73	SER	0	0.038	0.009	32.708	0.121	0.121	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.020	0.001	35.504	-0.178	-0.178	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.932	-0.967	36.870	-7.552	-7.552	0.000	0.000	0.000	0.000
78	A	76	MET	0	-0.112	-0.020	33.306	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.804	-0.905	35.684	-8.786	-8.786	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.036	-0.014	29.190	-0.257	-0.257	0.000	0.000	0.000	0.000
81	A	79	GLN	0	-0.002	-0.030	31.176	-0.590	-0.590	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.031	0.027	32.433	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.071	0.031	26.586	-0.248	-0.248	0.000	0.000	0.000	0.000
84	A	82	ARG	1	0.839	0.920	27.281	10.366	10.366	0.000	0.000	0.000	0.000
85	A	83	ILE	0	-0.013	0.004	27.479	-0.373	-0.373	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.834	-0.924	28.210	-9.662	-9.662	0.000	0.000	0.000	0.000
87	A	85	PHE	0	0.018	0.011	20.334	-0.367	-0.367	0.000	0.000	0.000	0.000
88	A	86	MET	0	-0.039	0.009	22.370	-0.776	-0.776	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.869	-0.920	24.066	-10.943	-10.943	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.845	0.903	24.136	10.891	10.891	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.008	-0.036	19.659	-0.483	-0.483	0.000	0.000	0.000	0.000
92	A	90	THR	0	-0.076	-0.045	19.976	-0.953	-0.953	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.876	-0.908	21.753	-11.637	-11.637	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.024	-0.009	19.807	-0.200	-0.200	0.000	0.000	0.000	0.000
95	A	93	ASN	0	-0.027	-0.013	16.018	-0.654	-0.654	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.019	0.013	15.166	-1.292	-1.292	0.000	0.000	0.000	0.000
97	A	95	ARG	1	1.001	0.991	16.664	14.109	14.109	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.052	-0.020	11.564	0.366	0.366	0.000	0.000	0.000	0.000
99	A	98	GLN	0	0.000	0.000	15.505	0.477	0.477	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.038	-0.006	18.238	-0.642	-0.642	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.910	0.952	18.018	16.657	16.657	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.013	-0.011	22.334	0.909	0.909	0.000	0.000	0.000	0.000
103	A	102	PHE	0	0.066	-0.006	24.078	-0.154	-0.154	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.036	-0.009	26.811	0.333	0.333	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.002	-0.007	25.228	-0.342	-0.342	0.000	0.000	0.000	0.000
106	A	105	THR	0	0.006	-0.004	27.532	0.429	0.429	0.000	0.000	0.000	0.000
107	A	106	PHE	0	0.068	-0.002	27.684	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.005	0.006	24.777	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.035	0.041	23.298	-0.296	-0.296	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.009	0.028	22.638	-0.621	-0.621	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.022	0.008	22.790	-0.509	-0.509	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.729	-0.813	20.118	-14.788	-14.788	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.013	-0.020	18.517	-1.168	-1.168	0.000	0.000	0.000	0.000
114	A	113	MET	0	-0.032	-0.016	18.020	-0.658	-0.658	0.000	0.000	0.000	0.000
115	A	114	HIS	0	0.029	0.001	18.648	-1.067	-1.067	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.012	0.017	10.653	-1.207	-1.207	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.010	-0.009	13.844	-1.539	-1.539	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.053	-0.037	14.738	-0.624	-0.624	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.061	0.024	12.265	-0.508	-0.508	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.017	-0.009	8.874	-2.263	-2.263	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.013	-0.011	10.655	-1.290	-1.290	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.766	-0.880	12.565	-20.082	-20.082	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.768	-0.864	6.640	-48.267	-48.267	0.000	0.000	0.000	0.000
124	A	123	MET	0	-0.051	-0.011	7.980	-2.628	-2.628	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.036	0.021	9.009	0.383	0.383	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.031	-0.013	8.731	1.995	1.995	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.047	-0.036	4.993	-1.062	-1.062	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.807	0.859	7.117	19.477	19.477	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.868	-0.937	8.624	-31.608	-31.608	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.068	-0.034	6.612	-0.838	-0.838	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.039	0.020	8.251	2.434	2.434	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.066	0.030	11.841	-0.731	-0.731	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.869	-0.911	14.363	-15.847	-15.847	0.000	0.000	0.000	0.000
135	A	134	PHE	0	0.005	-0.010	8.035	0.144	0.144	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.035	0.011	10.152	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	MET	0	0.029	0.036	12.570	0.435	0.435	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.055	-0.033	15.113	1.130	1.130	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.032	-0.005	10.599	0.318	0.318	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.040	0.018	14.075	0.514	0.514	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.997	0.999	16.608	14.052	14.052	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.053	-0.036	16.017	0.880	0.880	0.000	0.000	0.000	0.000
143	A	142	MET	0	-0.019	0.001	13.294	0.862	0.862	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.798	0.896	18.004	13.881	13.881	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.041	-0.009	20.958	0.712	0.712	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.028	0.014	16.843	0.530	0.530	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.003	-0.001	18.355	0.545	0.545	0.000	0.000	0.000	0.000
148	A	147	TYR	0	0.050	0.035	22.907	0.683	0.683	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.081	-0.046	24.540	1.012	1.012	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.034	0.031	23.320	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	150	PHE	0	0.017	0.020	25.533	0.631	0.631	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.066	0.022	26.948	-0.257	-0.257	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.006	0.029	25.812	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.004	0.008	30.277	0.344	0.344	0.000	0.000	0.000	0.000
155	A	154	GLN	0	0.038	0.008	32.859	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	155	CYS	0	0.027	0.001	32.872	0.063	0.063	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.010	0.015	35.740	-0.193	-0.193	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.061	0.034	37.381	-0.159	-0.159	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.847	0.920	32.920	8.911	8.911	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.862	-0.929	33.865	-8.361	-8.361	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.023	0.018	33.989	-0.242	-0.242	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.015	-0.037	25.338	-0.158	-0.158	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.052	-0.026	31.168	-0.241	-0.241	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.047	-0.025	33.066	0.055	0.055	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.026	0.008	31.264	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.808	0.920	27.423	10.164	10.164	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.018	0.005	27.295	-0.417	-0.417	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.015	0.010	26.775	-0.237	-0.237	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.008	-0.001	23.420	-0.345	-0.345	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.008	-0.007	23.214	-0.535	-0.535	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.054	0.030	23.847	-0.406	-0.406	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.023	0.011	22.280	0.020	0.020	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.054	-0.013	18.531	-0.625	-0.625	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.868	-0.936	20.416	-12.115	-12.115	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.026	-0.006	22.499	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.011	0.002	16.358	-0.216	-0.216	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.806	-0.916	19.178	-14.378	-14.378	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.008	-0.005	20.192	0.093	0.093	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.010	0.010	19.769	0.225	0.225	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.001	0.000	14.875	-0.383	-0.383	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.821	-0.934	18.690	-13.177	-13.177	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.880	0.943	21.798	12.429	12.429	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.737	-0.811	16.348	-18.175	-18.175	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.805	0.917	19.831	13.376	13.376	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.083	-0.040	21.069	0.346	0.346	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.023	0.019	23.220	0.535	0.535	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.085	-0.043	23.807	0.493	0.493	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.863	-0.932	19.550	-15.498	-15.498	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.069	-0.039	16.591	0.523	0.523	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.045	-0.012	19.002	-0.373	-0.373	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.037	-0.039	14.832	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.011	0.010	19.791	0.395	0.395	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.901	-0.955	21.833	-14.620	-14.620	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.128	-0.073	23.237	0.018	0.018	0.000	0.000	0.000	0.000
195	A	195	TYR	-1	-0.902	-0.964	24.692	-12.125	-12.125	0.000	0.000	0.000	0.000
196	A	209	ASN	0	0.045	0.009	28.100	0.001	0.001	0.000	0.000	0.000	0.000
197	A	210	ASN	0	-0.068	-0.057	21.227	0.290	0.290	0.000	0.000	0.000	0.000
198	A	211	MET	0	0.019	0.025	22.848	-0.481	-0.481	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.005	0.005	17.642	0.088	0.088	0.000	0.000	0.000	0.000
200	A	213	MET	0	0.002	0.028	20.746	-0.319	-0.319	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.893	0.946	13.300	20.935	20.935	0.000	0.000	0.000	0.000
202	A	215	ASN	0	-0.055	-0.034	14.531	-0.632	-0.632	0.000	0.000	0.000	0.000
203	A	216	LEU	0	0.078	0.049	16.911	0.781	0.781	0.000	0.000	0.000	0.000
204	A	217	MET	0	-0.024	-0.019	17.067	1.051	1.051	0.000	0.000	0.000	0.000
205	A	218	ALA	0	0.009	0.000	16.820	0.779	0.779	0.000	0.000	0.000	0.000
206	A	219	TYR	0	0.027	0.012	18.866	0.883	0.883	0.000	0.000	0.000	0.000
207	A	220	VAL	0	0.017	0.020	21.966	0.821	0.821	0.000	0.000	0.000	0.000
208	A	221	ILE	0	0.005	-0.006	20.137	0.788	0.788	0.000	0.000	0.000	0.000
209	A	222	MET	0	-0.042	0.002	22.714	0.492	0.492	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.026	-0.023	24.329	0.745	0.745	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.007	-0.005	26.012	0.517	0.517	0.000	0.000	0.000	0.000
212	A	225	HIS	0	0.005	0.006	25.696	0.115	0.115	0.000	0.000	0.000	0.000
213	A	226	ASN	0	-0.017	-0.025	27.784	0.486	0.486	0.000	0.000	0.000	0.000
214	A	227	HIS	0	0.020	0.023	30.397	0.516	0.516	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.006	-0.012	30.381	0.391	0.391	0.000	0.000	0.000	0.000
216	A	229	ASN	0	-0.046	-0.018	30.204	0.549	0.549	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.740	-0.831	33.615	-8.897	-8.897	0.000	0.000	0.000	0.000
218	A	231	TYR	0	-0.002	-0.004	35.826	0.319	0.319	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.891	0.952	33.857	9.549	9.549	0.000	0.000	0.000	0.000
220	A	233	TRP	0	-0.061	-0.038	36.955	0.275	0.275	0.000	0.000	0.000	0.000
221	A	234	ILE	0	0.040	0.025	40.562	0.220	0.220	0.000	0.000	0.000	0.000
222	A	235	GLN	0	-0.017	-0.017	37.583	0.054	0.054	0.000	0.000	0.000	0.000
223	A	236	ARG	1	0.890	0.952	38.921	8.121	8.121	0.000	0.000	0.000	0.000
224	A	237	ASN	0	-0.024	0.006	44.128	0.112	0.112	0.000	0.000	0.000	0.000
225	A	238	GLN	0	-0.019	-0.013	43.172	0.084	0.084	0.000	0.000	0.000	0.000
226	A	239	LYS	1	0.990	0.994	44.563	6.766	6.766	0.000	0.000	0.000	0.000
227	A	240	PRO	0	0.009	0.001	39.904	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	241	PRO	0	-0.016	-0.011	39.690	0.161	0.161	0.000	0.000	0.000	0.000
229	A	242	ALA	0	-0.009	-0.011	40.965	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	243	HIS	0	0.023	0.021	38.775	-0.114	-0.114	0.000	0.000	0.000	0.000
231	A	244	TYR	0	-0.085	-0.065	33.500	-0.293	-0.293	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.915	-0.955	32.915	-9.143	-9.143	0.000	0.000	0.000	0.000
233	A	246	ARG	1	0.802	0.889	31.017	9.003	9.003	0.000	0.000	0.000	0.000
234	A	247	MET	0	0.036	0.038	24.626	-0.097	-0.097	0.000	0.000	0.000	0.000
235	A	248	THR	0	0.080	0.034	27.541	-0.062	-0.062	0.000	0.000	0.000	0.000
236	A	249	TRP	0	0.058	0.014	18.867	-0.320	-0.320	0.000	0.000	0.000	0.000
237	A	250	GLY	0	-0.010	-0.008	23.164	-0.541	-0.541	0.000	0.000	0.000	0.000
238	A	251	GLU	-1	-0.926	-0.963	24.184	-12.006	-12.006	0.000	0.000	0.000	0.000
239	A	252	TYR	0	0.048	0.016	20.201	-0.621	-0.621	0.000	0.000	0.000	0.000
240	A	253	LYS	1	0.965	0.983	18.748	13.840	13.840	0.000	0.000	0.000	0.000
241	A	254	LYS	1	0.934	0.981	18.381	11.755	11.755	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.049	-0.024	19.289	-0.533	-0.533	0.000	0.000	0.000	0.000
243	A	256	LEU	0	-0.043	-0.028	15.457	-0.477	-0.477	0.000	0.000	0.000	0.000
244	A	257	ASN	0	-0.080	-0.043	13.426	-0.518	-0.518	0.000	0.000	0.000	0.000
245	A	258	LEU	-1	-0.892	-0.929	13.590	-20.441	-20.441	0.000	0.000	0.000	0.000

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