FMO DATABASE

FMODB ID: 3M7KL

Calculation Name: 2B4G-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | orotic acid | glycerol | bromide ion

Ligand 3-letter code: FMN | ORO | GOL | BR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B4G

Chain ID: A

ChEMBL ID:

UniProt ID: Q57U83

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4637981.482494
FMO2-HF: Nuclear repulsion	4517253.630426
FMO2-HF: Total energy	-120727.852068
FMO2-MP2: Total energy	-121074.82825

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-26.171	-18.229	4.024	-5.931	-6.037	-0.046

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.891

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	4	LYS	1	0.825	0.921	2.750	53.450	56.198	0.046	-1.153	-1.641	-0.006
4	A	5	VAL	0	0.033	0.030	4.475	-1.157	-1.130	-0.001	-0.016	-0.011	0.000
290	A	291	GLN	0	-0.045	-0.037	3.451	-2.734	-2.544	0.006	-0.058	-0.139	0.000
293	A	294	MET	0	-0.097	-0.034	3.334	-0.969	-0.713	0.017	-0.072	-0.201	-0.001
299	A	300	LYS	1	0.924	0.947	3.169	46.167	47.437	0.026	-0.577	-0.719	0.003
300	A	301	THR	0	-0.099	-0.085	2.213	-32.068	-28.794	3.931	-4.023	-3.181	-0.042
301	A	302	LEU	0	0.092	0.034	4.171	6.921	7.098	-0.001	-0.032	-0.145	0.000
5	A	6	ASN	0	-0.044	-0.052	7.506	-2.665	-2.665	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.060	0.038	10.037	1.343	1.343	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.023	0.007	13.508	0.390	0.390	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.013	0.026	16.472	0.742	0.742	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.813	0.891	14.485	18.347	18.347	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.809	-0.872	8.382	-35.871	-35.871	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.003	0.002	9.088	2.318	2.318	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.023	0.006	6.693	-6.630	-6.630	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.031	-0.036	5.510	-6.490	-6.490	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.073	0.025	7.410	2.827	2.827	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.003	0.009	9.170	3.128	3.128	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.017	0.010	12.639	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.076	0.022	16.042	-0.486	-0.486	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.015	0.016	19.588	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.014	0.004	22.150	0.454	0.454	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.085	-0.063	24.942	0.388	0.388	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.009	0.001	23.979	0.493	0.493	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.028	0.024	21.892	-0.449	-0.449	0.000	0.000	0.000	0.000
23	A	24	CYS	0	-0.031	-0.006	23.887	-0.290	-0.290	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.004	-0.003	25.939	0.191	0.191	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.011	0.000	29.318	0.238	0.238	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.864	-0.940	28.205	-10.698	-10.698	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.898	-0.948	27.360	-11.001	-11.001	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.799	-0.899	25.817	-11.569	-11.569	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.005	0.009	23.536	-0.659	-0.659	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.914	0.966	22.558	11.136	11.136	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.910	0.957	22.009	11.308	11.308	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.026	0.002	17.697	-0.698	-0.698	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.006	0.004	17.947	-1.401	-1.401	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.829	-0.911	17.707	-13.956	-13.956	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.049	-0.019	16.711	-1.100	-1.100	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.864	-0.936	11.355	-23.855	-23.855	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.051	-0.028	11.300	-2.361	-2.361	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.011	0.018	10.931	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.021	-0.039	11.576	0.751	0.751	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.001	0.017	15.176	0.068	0.068	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.024	-0.004	18.824	0.141	0.141	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.058	0.021	21.939	0.301	0.301	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.865	0.943	25.556	10.432	10.432	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.013	-0.015	28.438	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.043	0.012	30.271	0.257	0.257	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.008	-0.013	32.970	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.020	-0.007	36.517	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.032	0.020	38.372	0.022	0.022	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.007	0.005	38.326	-0.174	-0.174	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.839	0.926	38.078	8.415	8.415	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.080	0.034	38.574	-0.175	-0.175	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.042	0.002	38.684	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.057	-0.045	39.521	0.349	0.349	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.017	0.003	41.018	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.854	-0.921	39.696	-8.286	-8.286	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.058	0.026	40.008	0.185	0.185	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.822	0.882	36.878	8.384	8.384	0.000	0.000	0.000	0.000
58	A	59	TYR	0	0.025	-0.009	29.195	-0.207	-0.207	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.025	0.022	34.497	0.154	0.154	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.048	0.029	31.607	-0.231	-0.231	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.011	-0.012	31.249	0.333	0.333	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.047	0.020	30.527	-0.368	-0.368	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.005	-0.005	28.928	-0.375	-0.375	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.008	-0.011	27.806	-0.310	-0.310	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.033	0.010	28.816	0.055	0.055	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.035	0.028	31.062	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.012	-0.010	31.941	0.163	0.163	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.067	0.018	34.380	0.018	0.018	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.018	0.020	32.851	0.254	0.254	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.065	0.042	36.211	0.169	0.169	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.032	-0.019	33.421	0.146	0.146	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.011	0.011	34.222	0.081	0.081	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.012	-0.038	33.362	-0.412	-0.412	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.044	0.009	33.131	0.340	0.340	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.038	0.040	35.754	0.179	0.179	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.021	-0.027	32.949	-0.228	-0.228	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.819	-0.907	33.258	-8.770	-8.770	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.008	0.008	30.206	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.023	-0.028	28.785	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.003	0.004	28.926	-0.410	-0.410	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.022	0.012	30.253	-0.241	-0.241	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.017	-0.008	23.111	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.001	-0.008	25.678	-0.337	-0.337	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.008	0.000	26.082	-0.379	-0.379	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.074	-0.034	28.657	0.133	0.133	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.020	0.002	27.458	0.195	0.195	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.035	-0.016	19.112	0.425	0.425	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.781	-0.862	20.371	-15.468	-15.468	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.030	-0.053	18.888	-1.029	-1.029	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.114	-0.066	16.977	-0.980	-0.980	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.816	0.914	13.556	18.461	18.461	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.772	0.884	14.388	18.296	18.296	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.004	0.013	13.942	1.582	1.582	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.016	0.040	16.853	-0.336	-0.336	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.010	-0.004	16.406	0.324	0.324	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.017	-0.002	21.573	0.351	0.351	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.001	0.001	25.307	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.009	0.001	27.135	0.431	0.431	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.020	-0.017	30.602	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.043	0.032	33.245	0.198	0.198	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.057	-0.043	36.701	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.018	-0.038	39.600	0.171	0.171	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.071	0.036	38.539	-0.258	-0.258	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.861	-0.907	38.990	-7.725	-7.725	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.733	-0.859	38.730	-8.555	-8.555	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.014	-0.018	34.883	-0.304	-0.304	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.025	-0.013	35.245	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.937	-0.979	37.036	-7.828	-7.828	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.066	-0.015	33.709	-0.157	-0.157	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.019	-0.001	31.130	-0.238	-0.238	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.940	0.981	32.558	7.993	7.993	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.854	0.923	34.556	8.451	8.451	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.020	0.019	26.909	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.016	0.008	29.643	-0.318	-0.318	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.024	-0.016	30.009	-0.259	-0.259	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.041	0.021	26.980	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.016	-0.013	24.381	-0.246	-0.246	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.895	0.947	25.143	9.657	9.657	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.868	-0.914	26.744	-11.114	-11.114	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.829	0.904	24.314	11.608	11.608	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.016	0.035	21.550	-0.641	-0.641	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.010	-0.015	20.955	-0.668	-0.668	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.022	0.008	17.692	0.389	0.389	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.033	0.017	22.213	0.226	0.226	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.778	-0.876	22.587	-14.513	-14.513	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.017	0.001	25.013	0.405	0.405	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.014	-0.036	28.613	-0.286	-0.286	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.033	0.028	30.201	0.379	0.379	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.014	-0.015	29.693	0.215	0.215	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.046	-0.007	32.529	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.038	0.039	33.153	0.279	0.279	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.025	-0.020	34.411	0.437	0.437	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.041	0.015	37.861	0.107	0.107	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.015	0.000	40.447	0.038	0.038	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.017	0.013	44.127	0.035	0.035	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.857	0.935	40.259	7.533	7.533	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.048	0.037	39.827	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.002	-0.007	34.408	0.127	0.127	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.059	0.037	35.372	0.061	0.061	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.021	0.013	33.271	0.083	0.083	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.098	-0.064	33.514	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.825	-0.882	37.057	-7.649	-7.649	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.053	0.012	33.966	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.857	-0.910	37.944	-7.819	-7.819	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.052	-0.045	39.233	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.043	-0.035	33.428	-0.238	-0.238	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.868	0.924	35.405	8.594	8.594	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.060	-0.032	37.040	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.014	-0.013	34.686	0.030	0.030	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.017	0.003	30.485	-0.194	-0.194	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.002	0.003	33.639	-0.328	-0.328	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.886	0.937	36.204	7.816	7.816	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.027	0.009	31.135	0.034	0.034	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.043	-0.038	32.127	-0.313	-0.313	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.884	-0.933	33.128	-8.160	-8.160	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.075	-0.029	35.592	0.086	0.086	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.036	-0.038	26.429	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.013	0.007	31.510	-0.123	-0.123	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.039	-0.016	26.935	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.033	-0.035	23.061	0.100	0.100	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.006	0.013	24.368	-0.173	-0.173	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.050	0.023	23.076	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.017	0.000	24.087	0.511	0.511	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.830	0.923	23.539	12.977	12.977	0.000	0.000	0.000	0.000
165	A	166	MET	0	0.050	0.053	26.199	0.604	0.604	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.016	-0.010	28.038	-0.235	-0.235	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.035	-0.004	28.877	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.010	-0.024	29.744	0.382	0.382	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.001	-0.020	30.923	-0.350	-0.350	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.853	-0.925	33.484	-8.453	-8.453	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.008	0.006	32.178	-0.274	-0.274	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.071	0.041	33.921	-0.158	-0.158	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.006	-0.002	34.692	-0.117	-0.117	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.026	-0.013	29.062	-0.243	-0.243	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.811	-0.885	30.826	-10.043	-10.043	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.007	0.005	33.003	-0.074	-0.074	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.008	-0.005	30.861	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.008	-0.007	28.448	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.009	0.003	29.735	-0.123	-0.123	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.012	-0.013	32.665	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.005	-0.022	26.966	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.003	-0.014	27.434	-0.638	-0.638	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.835	-0.876	29.626	-9.249	-9.249	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.027	-0.011	30.292	0.233	0.233	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.042	0.011	27.897	-0.494	-0.494	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.024	0.004	26.510	-0.571	-0.571	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.004	0.016	25.028	-0.488	-0.488	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.892	0.924	20.542	13.023	13.023	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.015	0.009	19.132	-0.761	-0.761	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.046	0.026	20.922	0.768	0.768	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.054	-0.046	21.058	-0.872	-0.872	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.028	0.008	21.712	1.032	1.032	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.042	0.013	22.027	-0.636	-0.636	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.029	-0.014	25.117	-0.259	-0.259	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.030	-0.023	27.802	0.122	0.122	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.033	0.009	29.762	0.148	0.148	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.018	-0.014	32.180	0.174	0.174	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.024	-0.002	35.244	0.208	0.208	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.092	0.066	36.963	0.149	0.149	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.015	-0.013	37.915	0.043	0.043	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.003	-0.008	36.543	-0.080	-0.080	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.008	-0.003	40.019	0.058	0.058	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.824	-0.898	42.319	-7.430	-7.430	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.031	-0.026	42.968	0.163	0.163	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.018	-0.007	45.581	0.161	0.161	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.051	-0.043	45.316	0.134	0.134	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.929	-0.943	48.225	-6.051	-6.051	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.046	-0.013	46.636	0.060	0.060	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.040	-0.019	43.502	-0.164	-0.164	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.011	0.000	38.333	0.028	0.028	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.087	-0.038	37.706	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.985	0.996	41.192	6.952	6.952	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.062	-0.035	40.429	0.156	0.156	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.812	0.895	39.758	8.123	8.123	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.014	0.003	44.586	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.081	0.049	42.490	0.063	0.063	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.027	-0.010	40.813	-0.219	-0.219	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.015	-0.023	37.302	0.013	0.013	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.032	-0.009	33.439	0.006	0.006	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.005	-0.006	31.887	-0.104	-0.104	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.025	0.002	27.973	-0.287	-0.287	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.051	0.017	24.938	0.289	0.289	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.991	0.992	24.110	11.944	11.944	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.006	0.001	26.019	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.035	-0.007	25.226	0.156	0.156	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.045	0.039	20.452	-0.168	-0.168	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.021	0.008	23.954	-0.393	-0.393	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.020	0.014	25.886	-0.087	-0.087	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.008	0.012	22.842	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.003	0.012	19.157	-0.324	-0.324	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.018	0.010	22.193	-0.245	-0.245	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.020	-0.028	25.218	0.250	0.250	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.019	-0.005	18.481	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.021	0.003	20.410	0.523	0.523	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.032	-0.002	22.338	0.164	0.164	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.050	0.003	23.692	0.335	0.335	0.000	0.000	0.000	0.000
237	A	238	PHE	0	-0.022	0.002	16.839	-0.090	-0.090	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.882	0.930	21.427	13.171	13.171	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.786	0.884	24.010	11.259	11.259	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.062	-0.029	23.713	0.569	0.569	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.035	0.023	21.304	-0.576	-0.576	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.925	-0.949	20.550	-13.676	-13.676	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.756	0.885	20.922	12.420	12.420	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.013	-0.004	15.008	-0.818	-0.818	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.032	0.019	17.234	0.936	0.936	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.054	-0.034	15.953	-1.711	-1.711	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.087	0.043	16.919	1.060	1.060	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.087	-0.042	18.295	-0.498	-0.498	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.055	0.029	20.978	0.710	0.710	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.035	-0.027	21.434	-0.510	-0.510	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.031	-0.010	15.926	0.060	0.060	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.027	-0.022	19.120	0.473	0.473	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.015	-0.023	15.993	-0.331	-0.331	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.032	-0.013	11.968	-0.494	-0.494	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.897	-0.959	12.449	-18.367	-18.367	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.751	-0.854	14.978	-15.814	-15.814	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.013	-0.013	12.545	0.093	0.093	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.013	0.003	10.476	-0.683	-0.683	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.005	0.004	12.879	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	261	HIS	0	0.016	-0.008	15.974	0.012	0.012	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.010	0.000	9.620	0.114	0.114	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.032	-0.002	13.363	0.358	0.358	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.001	0.003	14.780	0.932	0.932	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.040	0.007	16.145	1.112	1.112	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.071	-0.014	15.082	-0.425	-0.425	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.002	-0.026	11.964	-1.165	-1.165	0.000	0.000	0.000	0.000
267	A	268	MET	0	-0.039	-0.001	11.403	-3.207	-3.207	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.002	-0.010	12.867	1.400	1.400	0.000	0.000	0.000	0.000
269	A	270	GLN	0	0.024	-0.011	15.115	0.476	0.476	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.001	-0.006	16.271	0.553	0.553	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.039	0.000	19.178	0.455	0.455	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.050	-0.033	23.010	-0.161	-0.161	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.063	0.045	20.504	0.230	0.230	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.004	0.002	19.502	-0.102	-0.102	0.000	0.000	0.000	0.000
275	A	276	HIS	0	-0.062	-0.033	21.925	0.043	0.043	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.892	-0.958	24.769	-11.364	-11.364	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.811	-0.871	19.234	-15.321	-15.321	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.034	0.025	22.886	0.048	0.048	0.000	0.000	0.000	0.000
279	A	280	PRO	0	-0.010	-0.037	19.429	-0.590	-0.590	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.002	0.005	17.708	-0.976	-0.976	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.027	0.024	16.535	-1.146	-1.146	0.000	0.000	0.000	0.000
282	A	283	PHE	0	0.018	-0.002	13.035	-1.011	-1.011	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.024	0.018	11.906	-2.055	-2.055	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.639	0.774	12.245	15.776	15.776	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.032	0.017	12.143	-1.096	-1.096	0.000	0.000	0.000	0.000
286	A	287	ASN	0	-0.001	-0.006	7.716	-3.029	-3.029	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.923	0.956	7.302	18.526	18.526	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.744	-0.856	9.110	-19.720	-19.720	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.003	0.001	7.115	-0.213	-0.213	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.888	-0.921	5.938	-21.113	-21.113	0.000	0.000	0.000	0.000
292	A	293	ILE	0	0.012	0.009	9.290	0.820	0.820	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.009	-0.008	6.367	0.599	0.599	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.062	-0.036	8.547	1.123	1.123	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.880	0.950	10.754	22.371	22.371	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.006	0.020	10.025	0.730	0.730	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.042	-0.010	6.551	-0.215	-0.215	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.780	-0.868	6.819	-25.293	-25.293	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.828	-0.886	6.937	-37.934	-37.934	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.029	-0.034	6.937	2.169	2.169	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.829	0.906	10.791	26.553	26.553	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.000	0.000	12.521	0.680	0.680	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.798	0.916	12.306	24.244	24.244	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.008	-0.003	16.677	0.265	0.265	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.923	0.960	18.990	15.577	15.577	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.047	-0.037	21.809	-0.235	-0.235	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.096	-0.061	25.526	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	313	ASP	-2	-1.783	-1.853	28.764	-21.081	-21.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)