FMO DATABASE

FMODB ID: KQQ43

Calculation Name: 4M0C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | glycerol | zinc ion

Ligand 3-letter code: FMN | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4M0C

Chain ID: A

ChEMBL ID:

UniProt ID: Q81UB2

Base Structure: X-ray

Registration Date: 2025-10-06

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2556032.367113
FMO2-HF: Nuclear repulsion	2470453.887733
FMO2-HF: Total energy	-85578.47938
FMO2-MP2: Total energy	-85827.970719

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-148.108	-144.195	3.336	-2.015	-5.231	-0.015

Interaction energy analysis for fragmet #1(A:1: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 : 0.892

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	3	LYS	1	0.846	0.899	2.451	33.690	37.159	1.306	-1.504	-3.272	-0.012
4	A	4	THR	0	0.020	0.018	4.475	3.365	3.474	0.000	-0.032	-0.076	0.000
38	A	38	ASN	0	-0.084	-0.058	3.985	-5.129	-4.698	0.000	-0.094	-0.336	0.000
39	A	39	GLU	-1	-0.817	-0.876	4.562	-49.777	-49.713	-0.001	-0.013	-0.049	0.000
40	A	40	THR	0	-0.057	-0.022	2.462	4.992	4.640	2.032	-0.355	-1.324	-0.003
42	A	42	GLU	-1	-0.807	-0.877	5.141	-27.840	-27.758	-0.001	0.000	-0.081	0.000
92	A	92	ALA	0	-0.005	0.006	4.657	-5.600	-5.490	0.000	-0.017	-0.093	0.000
5	A	5	LEU	0	-0.029	-0.009	7.765	0.674	0.674	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.021	-0.012	9.477	1.140	1.140	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.002	-0.005	12.970	0.353	0.353	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.016	-0.030	15.556	0.977	0.977	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.010	0.005	18.498	0.347	0.347	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.051	0.013	21.647	0.666	0.666	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.026	-0.018	24.032	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.830	0.903	26.634	9.401	9.401	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.033	21.147	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.876	-0.928	21.785	-11.990	-11.990	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.756	-0.841	23.462	-9.364	-9.364	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.037	0.007	25.739	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.055	-0.050	27.876	0.155	0.155	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.047	-0.026	26.781	0.191	0.191	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.051	0.025	27.793	-0.259	-0.259	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.042	0.002	24.094	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.015	0.005	22.878	-0.525	-0.525	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.861	0.932	23.213	9.359	9.359	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.003	0.005	23.256	-0.260	-0.260	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.025	0.011	15.735	-0.299	-0.299	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.880	0.940	19.335	11.514	11.514	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.795	0.871	20.450	11.982	11.982	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.028	0.020	14.346	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.030	-0.020	13.625	-0.677	-0.677	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.896	-0.939	16.687	-13.220	-13.220	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.043	0.005	18.545	-0.343	-0.343	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.033	-0.033	10.076	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.881	0.928	13.200	16.463	16.463	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.976	-0.970	15.313	-14.258	-14.258	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.039	-0.010	16.368	0.191	0.191	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.010	0.013	10.331	-0.944	-0.944	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.019	0.013	8.520	0.894	0.894	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.010	-0.019	9.668	-1.706	-1.706	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.032	0.002	5.417	-0.871	-0.871	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.038	-0.046	8.620	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.015	0.012	12.215	0.220	0.220	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.040	0.026	14.692	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.009	-0.011	17.315	0.472	0.472	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.061	-0.046	20.309	0.467	0.467	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.933	-0.960	21.081	-11.620	-11.620	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.812	-0.890	16.774	-14.600	-14.600	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.032	-0.025	19.507	0.301	0.301	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.056	0.032	18.346	-0.665	-0.665	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.014	0.003	20.236	0.622	0.622	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.018	0.028	22.948	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.015	0.007	25.710	0.023	0.023	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.812	-0.912	27.476	-9.352	-9.352	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.943	0.948	30.428	7.771	7.771	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.017	0.004	28.918	0.180	0.180	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.035	0.016	25.261	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.025	-0.006	27.568	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.051	-0.044	30.271	0.114	0.114	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.007	-0.003	26.759	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.019	-0.007	22.656	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.890	-0.922	27.838	-8.910	-8.910	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.801	0.885	30.325	8.859	8.859	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.007	-0.011	23.572	-0.132	-0.132	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.045	-0.004	28.068	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.086	-0.061	30.164	0.072	0.072	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.021	0.006	30.255	0.166	0.166	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.061	-0.038	31.332	0.145	0.145	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.858	-0.916	29.145	-10.058	-10.058	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.055	-0.035	26.139	0.173	0.173	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.058	-0.058	30.082	0.124	0.124	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.985	0.970	27.791	9.029	9.029	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.833	-0.904	27.214	-9.817	-9.817	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.716	-0.790	26.778	-9.394	-9.394	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.028	0.003	24.698	-0.369	-0.369	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.885	0.939	22.927	9.643	9.643	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.016	-0.005	21.957	-0.441	-0.441	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.003	-0.025	21.635	-0.481	-0.481	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.892	-0.917	16.833	-15.046	-15.046	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.811	0.888	14.295	14.359	14.359	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.027	-0.026	17.042	-0.375	-0.375	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.009	-0.010	16.209	-0.712	-0.712	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.888	-0.932	12.834	-16.473	-16.473	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.033	-0.008	12.007	-1.317	-1.317	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	0.004	13.086	-1.118	-1.118	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.020	-0.030	10.386	-2.693	-2.693	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.050	-0.022	8.231	-1.124	-1.124	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.017	0.012	8.284	-2.484	-2.484	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.834	0.902	9.973	19.573	19.573	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.081	-0.024	5.027	-3.097	-3.097	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.009	-0.004	5.561	1.492	1.492	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.039	0.029	7.827	3.116	3.116	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.021	-0.027	9.671	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.009	0.000	12.384	0.894	0.894	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.005	0.014	14.998	0.350	0.350	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.001	0.008	17.831	0.444	0.444	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.003	-0.008	20.448	0.174	0.174	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.035	0.009	23.946	0.104	0.104	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.002	-0.005	27.674	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.008	-0.001	29.833	0.422	0.422	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.026	-0.029	31.876	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.019	0.008	33.291	0.051	0.051	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.032	0.027	29.817	-0.383	-0.383	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.011	0.002	24.414	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.007	0.004	24.733	0.306	0.306	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.027	0.010	25.665	-0.367	-0.367	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.855	0.909	22.940	11.187	11.187	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.034	0.014	19.709	-0.513	-0.513	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.794	0.881	22.074	10.692	10.692	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.792	-0.892	23.363	-11.180	-11.180	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.060	0.023	13.135	-0.334	-0.334	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.023	-0.013	19.011	-0.747	-0.747	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.824	-0.891	20.806	-11.724	-11.724	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.044	-0.045	17.924	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.012	0.011	15.135	-0.437	-0.437	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.019	0.016	17.423	-0.646	-0.646	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.030	0.017	19.129	0.800	0.800	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.026	0.013	19.964	-0.534	-0.534	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.863	0.911	20.479	12.851	12.851	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.818	-0.872	15.510	-18.931	-18.931	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.003	-0.024	14.662	-1.069	-1.069	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.002	0.008	16.866	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.946	0.980	20.187	14.433	14.433	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.062	0.018	22.778	0.110	0.110	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.064	-0.053	25.540	-0.405	-0.405	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.879	-0.936	28.107	-9.394	-9.394	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.036	-0.015	28.966	0.179	0.179	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.029	0.018	30.324	0.184	0.184	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.049	-0.021	25.442	-0.168	-0.168	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.040	-0.015	21.261	0.145	0.145	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.047	0.036	19.415	-0.095	-0.095	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.081	-0.051	15.906	0.318	0.318	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.010	0.009	11.822	-0.989	-0.989	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.883	0.953	13.924	15.863	15.863	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.845	-0.885	9.044	-29.677	-29.677	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.010	-0.005	9.669	-2.736	-2.736	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.730	0.834	8.549	30.734	30.734	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.840	0.913	11.227	28.342	28.342	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.048	-0.019	12.967	-0.498	-0.498	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.007	0.011	15.652	0.996	0.996	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.015	-0.008	17.686	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.019	0.013	19.300	0.502	0.502	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.024	0.017	22.368	0.075	0.075	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.013	-0.003	25.682	0.167	0.167	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.001	-0.012	28.650	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.013	0.036	32.104	0.078	0.078	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.066	0.031	35.838	0.171	0.171	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.015	0.001	35.118	-0.304	-0.304	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.003	-0.009	32.779	0.196	0.196	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.043	0.001	32.153	-0.189	-0.189	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.001	0.004	35.109	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.916	-0.944	36.933	-8.567	-8.567	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.829	-0.914	39.106	-7.720	-7.720	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.019	-0.006	39.672	-0.183	-0.183	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.000	-0.015	36.979	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.028	-0.027	34.653	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.938	-0.971	35.273	-8.436	-8.436	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.051	-0.011	36.119	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.733	-0.821	30.227	-10.610	-10.610	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.028	-0.028	30.828	-0.312	-0.312	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.003	-0.008	27.003	-0.206	-0.206	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.052	0.024	25.950	-0.763	-0.763	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.839	0.922	26.322	8.913	8.913	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.005	0.003	24.069	-0.081	-0.081	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.019	0.007	21.148	-0.382	-0.382	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.962	0.994	22.325	11.940	11.940	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.017	-0.001	23.238	-0.423	-0.423	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.014	-0.006	22.475	-0.243	-0.243	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.054	0.011	16.863	-0.495	-0.495	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.030	-0.030	19.030	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.053	-0.012	20.760	-0.282	-0.282	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.008	-0.021	17.374	-0.163	-0.163	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.027	-0.024	16.589	-0.701	-0.701	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.010	0.019	14.258	-0.680	-0.680	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.899	-0.951	16.357	-15.065	-15.065	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.881	-0.903	15.642	-18.323	-18.323	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.023	-0.007	17.140	-0.725	-0.725	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.035	0.023	19.605	0.045	0.045	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.044	-0.026	20.981	-0.324	-0.324	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.013	0.018	22.672	0.324	0.324	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.792	0.862	24.978	10.785	10.785	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.044	0.024	27.827	0.284	0.284	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.016	-0.014	29.460	0.189	0.189	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.054	0.009	32.556	0.072	0.072	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.051	-0.041	32.553	0.237	0.237	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.057	-0.027	35.828	0.109	0.109	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.068	-0.034	39.070	0.211	0.211	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.012	0.008	36.358	0.138	0.138	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.818	-0.890	39.318	-7.782	-7.782	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.006	-0.022	35.861	-0.259	-0.259	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.046	-0.031	34.606	-0.343	-0.343	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.891	-0.948	34.795	-8.340	-8.340	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.017	-0.003	31.554	-0.293	-0.293	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.043	-0.024	29.543	-0.388	-0.388	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.008	0.000	29.775	-0.311	-0.311	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.036	-0.012	30.462	-0.368	-0.368	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.073	0.031	27.103	-0.369	-0.369	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.037	-0.041	25.771	-0.540	-0.540	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.986	1.007	25.414	9.832	9.832	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.877	-0.951	25.311	-11.800	-11.800	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.059	-0.036	21.046	-0.683	-0.683	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.814	-0.869	20.911	-12.650	-12.650	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.929	-0.963	21.714	-12.698	-12.698	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.044	-0.028	19.236	-0.700	-0.700	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.020	-0.014	17.004	-1.156	-1.156	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.002	-0.017	16.777	-1.067	-1.067	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.750	0.854	17.538	17.021	17.021	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.042	-0.029	13.441	-0.815	-0.815	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.003	12.537	-2.139	-2.139	0.000	0.000	0.000	0.000
212	A	212	ASN	-1	-0.892	-0.903	11.697	-27.611	-27.611	0.000	0.000	0.000	0.000

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