FMO DATABASE

FMODB ID: 9RM52

Calculation Name: 2DJL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | cobalt hexammine(iii) | succinic acid | glycerol

Ligand 3-letter code: FMN | NCO | SIN | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DJL

Chain ID: A

ChEMBL ID:

UniProt ID: Q4D3W2

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	-4623950.035341
FMO2-HF: Nuclear repulsion	4502731.07393
FMO2-HF: Total energy	-121218.961412
FMO2-MP2: Total energy	-121564.384959

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:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-59.47	-54.263	15.529	-5.805	-14.932	-0.065

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.923

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	2	LEU	0	0.076	0.043	3.452	0.486	2.719	0.035	-0.882	-1.385	-0.002
291	A	290	LEU	0	-0.035	-0.023	2.311	-5.506	-5.004	3.034	-0.782	-2.754	-0.006
292	A	291	GLU	-1	-0.916	-0.946	2.863	-34.994	-33.977	0.667	-0.490	-1.195	-0.011
294	A	293	MET	0	-0.076	-0.037	2.741	0.400	0.261	3.719	-1.000	-2.581	0.000
295	A	294	ALA	0	0.029	0.015	2.432	-0.197	1.214	1.281	-0.848	-1.844	-0.010
296	A	295	ARG	1	0.938	0.975	3.202	26.294	26.268	0.075	0.211	-0.260	0.000
300	A	299	ARG	1	0.898	0.917	2.657	23.218	24.104	6.179	-3.755	-3.311	-0.020
301	A	300	THR	0	-0.044	-0.025	2.880	-6.252	-6.929	0.539	1.741	-1.602	-0.016
4	A	3	LYS	1	0.949	0.990	5.468	34.598	34.598	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.029	-0.013	8.120	-0.813	-0.813	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.013	-0.013	10.652	1.354	1.354	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.007	0.007	14.280	0.237	0.237	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.004	-0.003	17.241	0.178	0.178	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.895	-0.926	20.441	-13.054	-13.054	0.000	0.000	0.000	0.000
10	A	9	HIS	1	0.838	0.906	19.097	13.983	13.983	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.009	0.003	13.415	-0.785	-0.785	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.012	0.002	13.058	0.886	0.886	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.025	0.007	10.959	-1.904	-1.904	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.007	-0.011	8.822	-2.163	-2.163	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.037	0.005	8.868	1.748	1.748	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.013	0.012	9.336	1.753	1.753	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.010	0.013	14.027	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.088	0.025	17.708	-0.486	-0.486	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.006	0.006	21.082	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.020	0.008	23.433	0.249	0.249	0.000	0.000	0.000	0.000
21	A	20	GLY	0	-0.098	-0.070	26.548	0.285	0.285	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.016	0.007	24.680	0.329	0.329	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.044	0.033	23.329	-0.346	-0.346	0.000	0.000	0.000	0.000
24	A	23	CYS	0	-0.035	-0.013	25.805	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	24	CYS	0	0.014	0.009	27.931	0.255	0.255	0.000	0.000	0.000	0.000
26	A	25	THR	0	0.028	0.012	31.228	0.277	0.277	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.795	-0.895	30.562	-9.885	-9.885	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.920	-0.952	29.899	-10.117	-10.117	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.796	-0.887	27.955	-10.728	-10.728	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.018	0.000	26.021	-0.554	-0.554	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.866	0.928	25.102	9.985	9.985	0.000	0.000	0.000	0.000
32	A	31	CYS	0	-0.011	0.009	24.689	-0.716	-0.716	0.000	0.000	0.000	0.000
33	A	32	MET	0	0.000	0.005	19.520	-0.721	-0.721	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.049	-0.029	20.412	-0.985	-0.985	0.000	0.000	0.000	0.000
35	A	34	ALA	0	-0.018	-0.012	20.388	-0.662	-0.662	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.041	-0.012	18.646	-0.840	-0.840	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.021	-0.045	13.193	0.532	0.532	0.000	0.000	0.000	0.000
38	A	37	SER	0	-0.041	-0.012	13.593	-1.342	-1.342	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.013	0.009	13.387	0.156	0.156	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.000	-0.015	14.158	0.472	0.472	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.007	0.020	17.816	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.007	-0.003	21.167	0.255	0.255	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.041	0.023	24.196	0.063	0.063	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.895	0.961	27.819	9.357	9.357	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.034	-0.035	30.374	0.092	0.092	0.000	0.000	0.000	0.000
46	A	45	CYS	0	-0.081	-0.014	32.075	0.242	0.242	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.023	-0.001	35.271	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.016	-0.021	38.925	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.012	0.013	41.291	0.054	0.054	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.023	0.008	40.548	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.819	0.914	40.021	7.637	7.637	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.785	-0.883	40.386	-7.277	-7.277	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.081	-0.023	40.142	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.071	-0.052	40.436	0.307	0.307	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.017	-0.007	41.942	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.824	-0.898	39.500	-7.927	-7.927	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.033	0.013	40.159	0.189	0.189	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.792	0.862	37.469	7.915	7.915	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.053	-0.075	28.744	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.017	0.022	34.162	0.107	0.107	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.006	0.009	29.505	-0.132	-0.132	0.000	0.000	0.000	0.000
62	A	61	PHE	0	0.046	0.020	30.293	0.218	0.218	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.024	0.006	28.170	-0.319	-0.319	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.004	0.005	26.796	-0.399	-0.399	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.032	-0.016	27.084	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.023	0.029	27.998	0.073	0.073	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.020	0.004	30.355	-0.091	-0.091	0.000	0.000	0.000	0.000
68	A	67	ASN	0	0.013	-0.001	31.882	0.139	0.139	0.000	0.000	0.000	0.000
69	A	68	SER	0	0.040	0.012	34.383	0.033	0.033	0.000	0.000	0.000	0.000
70	A	69	MET	0	0.046	0.027	33.730	0.227	0.227	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.047	0.040	37.025	0.129	0.129	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.036	-0.024	34.986	0.132	0.132	0.000	0.000	0.000	0.000
73	A	72	PRO	0	0.006	0.023	35.667	0.078	0.078	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.009	-0.044	35.485	-0.347	-0.347	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.057	0.021	35.222	0.274	0.274	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.033	0.034	38.017	0.151	0.151	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.010	-0.028	34.916	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.814	-0.896	36.418	-7.804	-7.804	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.047	-0.012	32.461	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.006	-0.033	31.291	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.001	0.002	32.090	-0.309	-0.309	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.972	0.993	33.716	8.102	8.102	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.010	-0.019	25.950	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.001	-0.008	29.233	-0.323	-0.323	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.036	-0.045	30.132	-0.241	-0.241	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.883	-0.916	32.673	-8.945	-8.945	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.085	-0.033	31.311	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	87	HIS	0	-0.009	0.002	22.554	0.197	0.197	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.806	-0.875	24.081	-13.469	-13.469	0.000	0.000	0.000	0.000
90	A	89	TYR	0	-0.009	-0.048	22.923	-0.781	-0.781	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.118	-0.071	21.017	-0.706	-0.706	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.869	0.945	18.842	14.175	14.175	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.815	0.905	17.372	16.050	16.050	0.000	0.000	0.000	0.000
94	A	93	PRO	0	-0.008	0.003	17.570	1.077	1.077	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.004	0.025	20.477	-0.173	-0.173	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.005	-0.012	19.458	0.129	0.129	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.016	0.004	24.729	0.131	0.131	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.006	0.013	28.171	0.116	0.116	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.024	0.011	29.902	0.215	0.215	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.006	-0.022	33.361	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.004	0.017	35.649	0.167	0.167	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.024	-0.034	39.179	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.032	-0.031	41.989	0.151	0.151	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.055	0.048	41.096	-0.213	-0.213	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.808	-0.896	41.766	-6.909	-6.909	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.808	-0.887	41.292	-7.598	-7.598	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.009	-0.012	37.048	-0.346	-0.346	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.001	0.005	38.584	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.027	-0.016	40.838	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.069	-0.006	36.889	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.016	-0.003	34.778	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.966	0.984	36.816	7.154	7.154	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.834	0.906	38.980	7.654	7.654	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.003	0.006	31.214	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.013	0.017	33.955	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.026	0.017	34.302	-0.220	-0.220	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.025	0.008	31.457	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.029	-0.017	29.979	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.057	-0.033	29.906	-0.196	-0.196	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.859	-0.907	31.275	-9.847	-9.847	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.821	0.896	28.667	9.936	9.936	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.019	0.035	26.324	-0.483	-0.483	0.000	0.000	0.000	0.000
123	A	122	VAL	0	-0.039	-0.008	25.364	-0.520	-0.520	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.012	-0.003	21.965	0.292	0.292	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.021	0.011	26.008	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.778	-0.876	24.636	-11.999	-11.999	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.027	0.010	27.789	0.247	0.247	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.022	-0.034	30.777	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.027	0.024	32.192	0.293	0.293	0.000	0.000	0.000	0.000
130	A	129	SER	0	0.030	-0.003	31.239	0.153	0.153	0.000	0.000	0.000	0.000
131	A	130	CYS	0	-0.004	0.015	33.830	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.012	0.015	33.735	0.228	0.228	0.000	0.000	0.000	0.000
133	A	132	ASN	0	0.010	-0.003	34.805	0.326	0.326	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.021	0.020	38.394	0.092	0.092	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.011	-0.005	41.287	0.045	0.045	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.016	0.012	44.736	0.043	0.043	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.831	0.913	41.828	6.933	6.933	0.000	0.000	0.000	0.000
138	A	137	PRO	0	0.036	0.029	41.384	-0.135	-0.135	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.043	-0.038	34.240	0.085	0.085	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.043	0.021	37.532	0.017	0.017	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.043	0.005	34.281	0.090	0.090	0.000	0.000	0.000	0.000
142	A	141	TYR	0	-0.103	-0.055	33.706	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.852	-0.902	38.241	-6.866	-6.866	0.000	0.000	0.000	0.000
144	A	143	PHE	0	0.024	-0.014	36.127	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.806	-0.879	40.184	-7.102	-7.102	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.003	0.002	41.760	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	146	MET	0	-0.036	-0.009	35.013	-0.188	-0.188	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.786	0.850	38.272	7.231	7.231	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.009	0.000	39.862	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.020	-0.038	37.976	0.050	0.050	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.024	0.000	33.621	-0.107	-0.107	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.013	0.022	37.220	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	152	GLN	0	0.011	0.002	40.083	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.002	-0.004	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.035	-0.035	35.869	-0.215	-0.215	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.029	-0.012	36.856	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.076	-0.035	39.619	0.100	0.100	0.000	0.000	0.000	0.000
158	A	157	TYR	0	-0.024	-0.022	30.710	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.011	0.010	35.969	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.013	0.007	31.429	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.010	-0.015	27.070	0.083	0.083	0.000	0.000	0.000	0.000
162	A	161	PHE	0	-0.018	-0.014	28.019	-0.117	-0.117	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.048	0.026	26.180	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.015	-0.008	27.237	0.314	0.314	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.825	0.922	24.934	11.146	11.146	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.025	0.040	27.782	0.481	0.481	0.000	0.000	0.000	0.000
167	A	166	PRO	0	0.006	-0.001	28.868	-0.240	-0.240	0.000	0.000	0.000	0.000
168	A	167	PRO	0	-0.021	-0.002	28.780	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	168	TYR	0	0.013	-0.019	30.118	0.265	0.265	0.000	0.000	0.000	0.000
170	A	169	PHE	0	0.012	-0.016	31.118	-0.311	-0.311	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.830	-0.909	33.544	-7.620	-7.620	0.000	0.000	0.000	0.000
172	A	171	ILE	0	0.004	0.001	32.294	-0.209	-0.209	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.093	0.048	34.664	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	173	HIS	0	-0.042	-0.010	35.315	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.020	-0.010	29.911	-0.128	-0.128	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.814	-0.888	32.573	-8.750	-8.750	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.032	-0.025	34.685	0.029	0.029	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.002	-0.003	32.809	0.023	0.023	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.009	-0.011	30.639	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.007	0.002	32.087	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	180	VAL	0	0.020	0.011	35.156	0.011	0.011	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.010	-0.026	29.177	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.016	-0.022	30.409	-0.418	-0.418	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.825	-0.856	32.828	-7.654	-7.654	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.010	0.001	33.280	0.124	0.124	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.037	0.015	31.497	-0.360	-0.360	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.026	-0.012	30.354	-0.361	-0.361	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.000	0.022	28.206	-0.289	-0.289	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.924	0.947	24.450	10.567	10.567	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.016	0.007	22.237	-0.501	-0.501	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.029	0.018	23.525	0.530	0.530	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.043	-0.033	22.489	-0.575	-0.575	0.000	0.000	0.000	0.000
193	A	192	CYS	0	-0.041	0.002	23.141	0.654	0.654	0.000	0.000	0.000	0.000
194	A	193	VAL	0	0.035	0.008	22.533	-0.496	-0.496	0.000	0.000	0.000	0.000
195	A	194	ASN	0	-0.013	-0.012	25.450	-0.385	-0.385	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.023	-0.023	28.183	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	196	VAL	0	0.004	0.005	29.282	0.166	0.166	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.004	-0.001	31.621	0.100	0.100	0.000	0.000	0.000	0.000
199	A	198	ASN	0	-0.018	-0.005	35.051	0.179	0.179	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.085	0.058	35.996	0.132	0.132	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.011	-0.011	36.990	0.046	0.046	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.016	-0.010	35.127	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.009	-0.013	38.564	0.080	0.080	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.827	-0.894	40.619	-7.248	-7.248	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.045	-0.027	41.951	0.134	0.134	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.996	-0.982	43.930	-6.317	-6.317	0.000	0.000	0.000	0.000
207	A	206	SER	0	0.003	-0.036	44.630	0.132	0.132	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.981	-0.981	46.611	-5.889	-5.889	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.022	0.000	45.110	0.092	0.092	0.000	0.000	0.000	0.000
210	A	209	VAL	0	-0.044	-0.020	42.876	-0.179	-0.179	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.010	0.004	37.524	0.019	0.019	0.000	0.000	0.000	0.000
212	A	211	ILE	0	-0.079	-0.030	37.326	-0.117	-0.117	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.996	1.001	40.861	6.669	6.669	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.052	-0.029	40.896	0.156	0.156	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.796	0.883	39.830	7.460	7.460	0.000	0.000	0.000	0.000
216	A	215	GLN	0	0.010	0.002	44.273	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	216	GLY	0	0.096	0.057	41.836	0.044	0.044	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.043	-0.015	40.106	-0.208	-0.208	0.000	0.000	0.000	0.000
219	A	218	GLY	0	-0.001	-0.015	37.035	0.040	0.040	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.047	-0.021	33.296	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	220	LEU	0	0.006	-0.003	31.053	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.026	0.002	27.338	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.062	0.025	24.208	0.213	0.213	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.963	0.979	20.273	12.819	12.819	0.000	0.000	0.000	0.000
225	A	224	TYR	0	-0.001	0.005	24.730	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.039	-0.004	24.797	0.144	0.144	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.028	0.033	19.023	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	227	PRO	0	0.018	0.003	22.797	-0.237	-0.237	0.000	0.000	0.000	0.000
229	A	228	THR	0	0.020	0.011	24.658	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.012	0.019	22.503	0.093	0.093	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.002	0.011	18.093	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	231	ALA	0	0.009	0.008	21.772	-0.102	-0.102	0.000	0.000	0.000	0.000
233	A	232	ASN	0	-0.012	-0.017	25.063	0.274	0.274	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.014	-0.004	19.066	0.090	0.090	0.000	0.000	0.000	0.000
235	A	234	ASN	0	0.008	-0.003	20.986	0.412	0.412	0.000	0.000	0.000	0.000
236	A	235	ALA	0	-0.034	-0.005	22.941	0.139	0.139	0.000	0.000	0.000	0.000
237	A	236	PHE	0	0.063	0.011	25.465	0.290	0.290	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.005	0.014	18.561	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	238	ARG	1	0.868	0.920	23.067	11.480	11.480	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.777	0.876	25.581	9.699	9.699	0.000	0.000	0.000	0.000
241	A	240	CYS	0	-0.056	-0.024	26.269	0.410	0.410	0.000	0.000	0.000	0.000
242	A	241	PRO	0	0.035	0.025	24.087	-0.374	-0.374	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.935	-0.957	23.524	-11.093	-11.093	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.765	0.888	24.187	10.265	10.265	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.011	0.001	18.149	-0.453	-0.453	0.000	0.000	0.000	0.000
246	A	245	VAL	0	0.027	0.017	20.097	0.523	0.523	0.000	0.000	0.000	0.000
247	A	246	PHE	0	-0.042	-0.033	18.677	-1.044	-1.044	0.000	0.000	0.000	0.000
248	A	247	GLY	0	0.061	0.031	18.158	0.648	0.648	0.000	0.000	0.000	0.000
249	A	248	CYS	0	-0.047	-0.026	19.155	-0.350	-0.350	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.073	0.037	21.292	0.481	0.481	0.000	0.000	0.000	0.000
251	A	250	GLY	0	-0.033	-0.025	20.893	-0.363	-0.363	0.000	0.000	0.000	0.000
252	A	251	VAL	0	-0.037	-0.021	15.498	-0.068	-0.068	0.000	0.000	0.000	0.000
253	A	252	TYR	0	-0.010	-0.023	17.745	0.543	0.543	0.000	0.000	0.000	0.000
254	A	253	SER	0	0.005	-0.001	14.054	-0.402	-0.402	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.076	0.014	10.049	0.068	0.068	0.000	0.000	0.000	0.000
256	A	255	GLU	-1	-0.951	-0.981	10.591	-17.981	-17.981	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.786	-0.882	12.619	-14.677	-14.677	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.003	-0.004	11.394	0.422	0.422	0.000	0.000	0.000	0.000
259	A	258	PHE	0	0.022	0.007	8.631	0.120	0.120	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.001	0.002	11.342	0.432	0.432	0.000	0.000	0.000	0.000
261	A	260	HIS	0	0.005	-0.008	15.090	0.361	0.361	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.003	0.003	10.200	0.390	0.390	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.007	0.001	12.669	0.486	0.486	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.049	-0.011	14.837	0.663	0.663	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.047	0.007	16.852	0.796	0.796	0.000	0.000	0.000	0.000
266	A	265	ALA	0	-0.062	-0.003	15.310	-0.060	-0.060	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.057	-0.033	14.598	-1.092	-1.092	0.000	0.000	0.000	0.000
268	A	267	MET	0	0.008	0.019	13.695	-1.640	-1.640	0.000	0.000	0.000	0.000
269	A	268	VAL	0	-0.016	-0.024	13.471	0.778	0.778	0.000	0.000	0.000	0.000
270	A	269	GLN	0	0.020	-0.013	16.153	0.115	0.115	0.000	0.000	0.000	0.000
271	A	270	VAL	0	-0.011	-0.007	16.693	0.341	0.341	0.000	0.000	0.000	0.000
272	A	271	GLY	0	0.043	0.006	19.583	0.385	0.385	0.000	0.000	0.000	0.000
273	A	272	THR	0	-0.013	-0.033	23.252	-0.237	-0.237	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.028	0.020	20.030	0.149	0.149	0.000	0.000	0.000	0.000
275	A	274	LEU	0	0.010	0.013	20.153	-0.080	-0.080	0.000	0.000	0.000	0.000
276	A	275	GLN	0	-0.075	-0.033	22.015	0.143	0.143	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.841	-0.903	24.854	-10.024	-10.024	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.815	-0.874	18.418	-15.174	-15.174	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.034	0.031	22.618	-0.134	-0.134	0.000	0.000	0.000	0.000
280	A	279	PRO	0	0.008	-0.035	20.402	-0.592	-0.592	0.000	0.000	0.000	0.000
281	A	280	GLY	0	0.005	0.009	18.653	-0.769	-0.769	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.019	0.002	16.471	-1.116	-1.116	0.000	0.000	0.000	0.000
283	A	282	PHE	0	-0.025	-0.020	14.318	-0.661	-0.661	0.000	0.000	0.000	0.000
284	A	283	THR	0	0.043	0.019	12.308	-1.269	-1.269	0.000	0.000	0.000	0.000
285	A	284	ARG	1	0.790	0.851	11.080	14.967	14.967	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.041	-0.011	11.080	-0.825	-0.825	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.862	-0.929	8.203	-27.474	-27.474	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.876	-0.934	6.475	-32.846	-32.846	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.805	-0.889	6.713	-20.975	-20.975	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.023	-0.017	5.951	0.003	0.003	0.000	0.000	0.000	0.000
293	A	292	ILE	0	-0.051	-0.029	5.522	1.133	1.133	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.871	0.944	5.972	23.003	23.003	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.006	0.020	6.096	1.706	1.706	0.000	0.000	0.000	0.000
299	A	298	TYR	0	-0.071	-0.026	5.162	0.886	0.886	0.000	0.000	0.000	0.000
302	A	301	LEU	0	0.065	0.008	5.451	1.514	1.514	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.928	-0.967	8.251	-18.534	-18.534	0.000	0.000	0.000	0.000
304	A	303	GLU	-1	-0.829	-0.906	6.888	-27.572	-27.572	0.000	0.000	0.000	0.000
305	A	304	PHE	0	-0.006	-0.018	6.711	0.982	0.982	0.000	0.000	0.000	0.000
306	A	305	ARG	1	0.915	0.961	11.467	21.008	21.008	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.015	0.008	13.432	0.583	0.583	0.000	0.000	0.000	0.000
308	A	307	ARG	1	0.787	0.905	14.225	16.431	16.431	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.004	0.001	16.542	0.035	0.035	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.921	0.960	16.553	14.739	14.739	0.000	0.000	0.000	0.000
311	A	310	THR	0	-0.008	-0.005	20.367	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	311	ILE	-1	-0.932	-0.953	23.934	-10.089	-10.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)