FMO DATABASE

FMODB ID: JV869

Calculation Name: 6CZP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin mononucleotide | triethylene glycol | glycerol | di(hydroxyethyl)ether | chloride ion

Ligand 3-letter code: FMN | PGE | GOL | PEG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6CZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MCD2

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2437019.363287
FMO2-HF: Nuclear repulsion	2351522.546677
FMO2-HF: Total energy	-85496.816609
FMO2-MP2: Total energy	-85746.336072

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:ASN)

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

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.
-47.724	-42.175	1.747	-2.786	-4.511	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.934

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	0.064	0.027	2.905	3.124	5.239	0.085	-0.691	-1.508	-0.002
4	A	2	THR	0	0.036	0.013	2.321	-9.842	-7.024	1.663	-1.942	-2.540	-0.024
5	A	3	ILE	0	0.028	0.021	3.896	7.672	8.187	0.000	-0.147	-0.368	0.000
6	A	4	VAL	0	0.023	0.017	5.370	6.662	6.763	-0.001	-0.006	-0.095	0.000
7	A	5	GLN	0	0.062	0.032	7.132	4.004	4.004	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.020	0.039	7.505	3.889	3.889	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.019	0.004	9.142	3.550	3.550	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.063	-0.037	11.384	2.241	2.241	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.033	-0.040	11.413	2.070	2.070	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.924	0.997	13.289	19.930	19.930	0.000	0.000	0.000	0.000
13	A	11	TYR	0	-0.061	-0.060	14.987	0.508	0.508	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.037	-0.017	18.743	-0.484	-0.484	0.000	0.000	0.000	0.000
15	A	13	THR	0	0.025	0.018	21.372	0.402	0.402	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.837	0.905	23.132	12.221	12.221	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.001	0.006	26.292	0.465	0.465	0.000	0.000	0.000	0.000
18	A	16	PHE	0	0.006	0.002	21.969	-0.459	-0.459	0.000	0.000	0.000	0.000
19	A	17	ASP	-1	-0.818	-0.895	25.406	-10.978	-10.978	0.000	0.000	0.000	0.000
20	A	18	ALA	0	0.031	0.017	26.874	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	19	SER	0	-0.106	-0.069	28.805	0.175	0.175	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.888	0.958	20.101	13.928	13.928	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.922	0.956	24.978	10.442	10.442	0.000	0.000	0.000	0.000
24	A	22	LEU	0	-0.028	-0.017	18.742	-0.420	-0.420	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.001	0.005	19.173	0.567	0.567	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.773	-0.905	20.440	-13.553	-13.553	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.942	-0.955	16.022	-17.993	-17.993	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.888	0.940	14.744	18.874	18.874	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.002	0.006	17.164	-0.309	-0.309	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.019	-0.016	19.433	0.161	0.161	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.021	0.014	14.045	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.001	-0.009	15.861	-0.403	-0.403	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.840	0.906	17.304	13.219	13.219	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.810	-0.873	17.089	-14.638	-14.638	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.060	-0.025	12.684	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.013	-0.005	15.995	0.124	0.124	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.821	0.894	19.128	14.320	14.320	0.000	0.000	0.000	0.000
38	A	36	MET	0	-0.017	-0.003	16.879	0.466	0.466	0.000	0.000	0.000	0.000
39	A	37	SER	0	-0.026	0.009	17.427	-0.786	-0.786	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.014	0.008	17.959	0.771	0.771	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.038	0.008	19.815	0.380	0.380	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.011	-0.004	23.324	0.244	0.244	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.015	-0.008	26.052	0.262	0.262	0.000	0.000	0.000	0.000
44	A	42	ASN	0	-0.012	-0.014	24.612	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.011	-0.011	26.230	0.138	0.138	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.004	0.004	24.327	0.169	0.169	0.000	0.000	0.000	0.000
47	A	45	PRO	0	-0.006	0.019	26.253	0.230	0.230	0.000	0.000	0.000	0.000
48	A	46	TRP	0	-0.009	-0.026	21.962	0.092	0.092	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.005	0.006	27.881	0.024	0.024	0.000	0.000	0.000	0.000
50	A	48	PHE	0	0.008	-0.004	23.117	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	49	ILE	0	-0.018	0.012	27.289	0.227	0.227	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.006	-0.007	24.396	-0.334	-0.334	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.006	0.013	27.115	0.228	0.228	0.000	0.000	0.000	0.000
54	A	52	SER	0	0.007	-0.015	27.223	-0.349	-0.349	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.009	-0.004	28.883	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.796	-0.898	31.689	-9.954	-9.954	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.814	-0.902	34.181	-8.652	-8.652	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.012	-0.002	33.437	0.095	0.095	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.758	0.859	28.642	10.269	10.269	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.001	-0.005	32.433	0.031	0.031	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.822	0.900	35.951	8.407	8.407	0.000	0.000	0.000	0.000
62	A	60	ILE	0	0.022	0.007	30.086	0.098	0.098	0.000	0.000	0.000	0.000
63	A	61	ALA	0	0.007	0.007	33.986	0.045	0.045	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.859	0.913	34.958	7.728	7.728	0.000	0.000	0.000	0.000
65	A	63	ALA	0	0.008	0.017	34.953	0.185	0.185	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.036	-0.016	32.185	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.008	-0.006	35.617	0.183	0.183	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.027	0.016	39.189	0.004	0.004	0.000	0.000	0.000	0.000
69	A	67	GLY	0	-0.008	-0.005	39.870	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	68	PHE	0	0.006	-0.002	35.209	-0.228	-0.228	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.039	0.028	35.134	-0.266	-0.266	0.000	0.000	0.000	0.000
72	A	70	PHE	0	-0.030	-0.010	31.233	-0.213	-0.213	0.000	0.000	0.000	0.000
73	A	71	ASN	0	-0.041	-0.032	30.432	-0.655	-0.655	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.836	-0.898	31.258	-8.687	-8.687	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.850	0.883	32.126	8.964	8.964	0.000	0.000	0.000	0.000
76	A	74	LYS	1	0.806	0.907	26.812	10.489	10.489	0.000	0.000	0.000	0.000
77	A	75	ILE	0	0.003	0.004	27.614	-0.427	-0.427	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.015	-0.009	29.752	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.796	-0.862	29.588	-9.708	-9.708	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.022	0.008	25.239	-0.297	-0.297	0.000	0.000	0.000	0.000
81	A	79	SER	0	-0.028	-0.026	23.512	0.436	0.436	0.000	0.000	0.000	0.000
82	A	80	HIS	0	0.027	0.025	23.038	0.209	0.209	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.014	-0.012	24.493	-0.315	-0.315	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.005	0.013	21.697	0.331	0.331	0.000	0.000	0.000	0.000
85	A	83	VAL	0	0.003	-0.002	24.930	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.023	0.001	20.274	0.038	0.038	0.000	0.000	0.000	0.000
87	A	85	CYS	0	-0.027	-0.010	26.453	0.415	0.415	0.000	0.000	0.000	0.000
88	A	86	ALA	0	0.038	0.023	28.745	-0.326	-0.326	0.000	0.000	0.000	0.000
89	A	87	LYS	1	0.891	0.966	30.443	9.358	9.358	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.023	-0.020	33.287	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.010	-0.005	36.479	0.147	0.147	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.028	-0.030	33.184	-0.185	-0.185	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.913	-0.964	37.086	-7.718	-7.718	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.809	-0.909	38.308	-7.970	-7.970	0.000	0.000	0.000	0.000
95	A	93	ALA	0	0.003	0.011	39.509	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	94	TYR	0	0.037	-0.002	30.088	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	95	LEU	0	-0.047	-0.031	34.295	-0.315	-0.315	0.000	0.000	0.000	0.000
98	A	96	LEU	0	0.006	0.007	35.258	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.904	-0.947	35.254	-8.411	-8.411	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.061	-0.016	28.832	-0.166	-0.166	0.000	0.000	0.000	0.000
101	A	99	LEU	0	-0.030	-0.008	31.919	-0.249	-0.249	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.824	-0.912	33.935	-8.383	-8.383	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.099	-0.056	30.543	-0.161	-0.161	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.735	-0.852	28.366	-10.843	-10.843	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.814	-0.908	30.386	-8.923	-8.923	0.000	0.000	0.000	0.000
106	A	104	LYS	1	0.863	0.942	32.712	8.626	8.626	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.948	-0.959	27.087	-11.310	-11.310	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.039	-0.015	27.863	-0.354	-0.354	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.859	0.926	23.726	11.988	11.988	0.000	0.000	0.000	0.000
110	A	108	PHE	0	-0.055	-0.027	28.830	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.006	0.019	32.035	0.014	0.014	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.895	-0.947	33.927	-8.360	-8.360	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.025	-0.001	36.473	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.846	-0.930	38.654	-7.558	-7.558	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.033	-0.012	32.995	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	114	LYS	1	0.800	0.896	34.127	8.219	8.219	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.026	-0.028	35.606	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	116	GLY	0	0.000	-0.002	35.708	0.033	0.033	0.000	0.000	0.000	0.000
119	A	117	MET	0	-0.029	-0.006	28.321	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	118	HIS	0	0.001	-0.009	33.247	-0.311	-0.311	0.000	0.000	0.000	0.000
121	A	119	ALA	0	0.009	0.018	35.961	0.036	0.036	0.000	0.000	0.000	0.000
122	A	120	GLY	0	0.006	0.002	33.453	0.030	0.030	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.794	0.863	29.908	9.898	9.898	0.000	0.000	0.000	0.000
124	A	122	SER	0	0.033	-0.012	33.222	0.008	0.008	0.000	0.000	0.000	0.000
125	A	123	PHE	0	-0.039	-0.004	34.766	0.157	0.157	0.000	0.000	0.000	0.000
126	A	124	PHE	0	0.003	-0.003	30.486	0.040	0.040	0.000	0.000	0.000	0.000
127	A	125	VAL	0	0.002	0.005	33.479	0.019	0.019	0.000	0.000	0.000	0.000
128	A	126	ASN	0	0.036	-0.002	35.413	0.110	0.110	0.000	0.000	0.000	0.000
129	A	127	MET	0	0.031	0.039	35.001	0.053	0.053	0.000	0.000	0.000	0.000
130	A	128	HIS	1	0.828	0.879	31.657	9.603	9.603	0.000	0.000	0.000	0.000
131	A	129	ARG	1	0.881	0.958	36.515	7.860	7.860	0.000	0.000	0.000	0.000
132	A	130	PHE	0	-0.046	-0.025	39.465	0.151	0.151	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.890	-0.942	39.999	-7.442	-7.442	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.038	-0.040	35.176	0.068	0.068	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.869	0.957	39.031	7.113	7.113	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.779	-0.870	33.911	-9.204	-9.204	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.009	0.001	34.553	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	136	HIS	0	0.051	0.037	33.444	-0.288	-0.288	0.000	0.000	0.000	0.000
139	A	137	HIS	0	0.031	0.000	32.118	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	138	TRP	0	-0.089	-0.043	29.010	-0.321	-0.321	0.000	0.000	0.000	0.000
141	A	139	MET	0	0.020	0.016	28.820	-0.456	-0.456	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.826	-0.914	27.827	-10.152	-10.152	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.891	0.951	26.121	9.719	9.719	0.000	0.000	0.000	0.000
144	A	142	GLN	0	-0.008	0.001	23.869	-1.027	-1.027	0.000	0.000	0.000	0.000
145	A	143	VAL	0	0.025	0.012	22.831	-0.646	-0.646	0.000	0.000	0.000	0.000
146	A	144	TYR	0	-0.058	-0.060	22.737	-0.532	-0.532	0.000	0.000	0.000	0.000
147	A	145	LEU	0	-0.046	-0.008	18.326	-0.681	-0.681	0.000	0.000	0.000	0.000
148	A	146	ASN	0	-0.008	-0.010	18.331	-1.443	-1.443	0.000	0.000	0.000	0.000
149	A	147	VAL	0	0.037	0.023	18.265	-0.850	-0.850	0.000	0.000	0.000	0.000
150	A	148	GLY	0	-0.008	-0.004	17.202	-0.631	-0.631	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.067	-0.048	13.925	-1.455	-1.455	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.048	0.029	13.560	-1.470	-1.470	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.033	-0.023	14.847	-0.745	-0.745	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.036	-0.014	9.110	-0.553	-0.553	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.026	0.006	10.168	-2.262	-2.262	0.000	0.000	0.000	0.000
156	A	154	ALA	0	0.035	0.003	11.189	-0.737	-0.737	0.000	0.000	0.000	0.000
157	A	155	SER	0	-0.052	-0.030	11.144	-0.317	-0.317	0.000	0.000	0.000	0.000
158	A	156	ALA	0	-0.014	-0.013	6.909	-1.035	-1.035	0.000	0.000	0.000	0.000
159	A	157	MET	0	-0.052	-0.003	8.571	-0.887	-0.887	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.932	-0.963	10.630	-24.028	-24.028	0.000	0.000	0.000	0.000
161	A	159	ILE	0	-0.087	-0.044	13.189	1.871	1.871	0.000	0.000	0.000	0.000
162	A	160	ASP	-1	-0.825	-0.890	15.767	-16.893	-16.893	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.047	-0.001	17.727	0.557	0.557	0.000	0.000	0.000	0.000
164	A	162	VAL	0	-0.044	-0.027	19.546	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	163	PRO	0	0.005	0.017	20.738	0.227	0.227	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.054	-0.031	23.310	0.284	0.284	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.766	-0.862	27.149	-11.002	-11.002	0.000	0.000	0.000	0.000
168	A	166	GLY	0	-0.057	-0.016	29.643	0.348	0.348	0.000	0.000	0.000	0.000
169	A	167	PHE	0	0.003	-0.013	30.002	0.028	0.028	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.831	-0.909	34.195	-7.843	-7.843	0.000	0.000	0.000	0.000
171	A	169	ALA	0	0.079	0.030	34.563	0.029	0.029	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.896	0.949	36.147	7.186	7.186	0.000	0.000	0.000	0.000
173	A	171	VAL	0	-0.036	-0.017	39.098	0.120	0.120	0.000	0.000	0.000	0.000
174	A	172	LEU	0	0.002	-0.003	31.975	0.036	0.036	0.000	0.000	0.000	0.000
175	A	173	ASP	-1	-0.714	-0.799	35.590	-8.814	-8.814	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.990	-0.972	37.646	-7.121	-7.121	0.000	0.000	0.000	0.000
177	A	175	GLU	-1	-0.771	-0.855	37.879	-7.766	-7.766	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.053	-0.046	34.372	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.025	0.036	37.829	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	178	LEU	0	-0.029	-0.027	33.742	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	179	ARG	1	0.860	0.913	37.566	7.991	7.991	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.888	-0.951	39.813	-7.461	-7.461	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.889	0.950	37.185	7.896	7.896	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.000	0.015	37.553	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	183	PHE	0	-0.040	-0.028	30.977	-0.248	-0.248	0.000	0.000	0.000	0.000
186	A	184	THR	0	-0.058	-0.053	33.636	0.272	0.272	0.000	0.000	0.000	0.000
187	A	185	SER	0	-0.007	-0.040	31.282	-0.342	-0.342	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.038	-0.024	27.778	0.145	0.145	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.007	0.001	24.120	-0.122	-0.122	0.000	0.000	0.000	0.000
190	A	188	ILE	0	-0.017	0.002	26.825	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	189	VAL	0	0.015	-0.012	20.125	-0.257	-0.257	0.000	0.000	0.000	0.000
192	A	190	PRO	0	-0.039	-0.003	23.398	-0.095	-0.095	0.000	0.000	0.000	0.000
193	A	191	LEU	0	0.009	0.002	18.393	-0.687	-0.687	0.000	0.000	0.000	0.000
194	A	192	GLY	0	0.037	-0.003	20.428	0.749	0.749	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.001	0.002	17.897	-1.149	-1.149	0.000	0.000	0.000	0.000
196	A	194	HIS	1	0.834	0.909	19.855	15.161	15.161	0.000	0.000	0.000	0.000
197	A	195	SER	0	0.041	0.024	23.178	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.860	-0.936	23.597	-13.589	-13.589	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.929	-0.968	26.514	-10.101	-10.101	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.757	-0.854	24.751	-12.368	-12.368	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.056	0.005	25.962	-0.395	-0.395	0.000	0.000	0.000	0.000
202	A	200	ASN	0	-0.065	-0.040	23.701	0.016	0.016	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.005	0.009	21.666	-0.503	-0.503	0.000	0.000	0.000	0.000
204	A	202	LYS	1	0.891	0.948	21.820	11.086	11.086	0.000	0.000	0.000	0.000
205	A	203	LEU	0	-0.031	0.004	23.995	0.346	0.346	0.000	0.000	0.000	0.000
206	A	204	PRO	0	0.007	0.013	22.133	-0.691	-0.691	0.000	0.000	0.000	0.000
207	A	205	LYS	1	0.845	0.915	16.254	18.202	18.202	0.000	0.000	0.000	0.000
208	A	206	SER	0	0.021	0.021	21.328	-0.240	-0.240	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.887	0.919	19.022	14.935	14.935	0.000	0.000	0.000	0.000
210	A	208	TRP	0	0.057	0.041	22.941	0.315	0.315	0.000	0.000	0.000	0.000
211	A	209	SER	0	0.043	0.031	22.767	-0.647	-0.647	0.000	0.000	0.000	0.000
212	A	210	ALA	0	0.050	0.010	20.099	0.104	0.104	0.000	0.000	0.000	0.000
213	A	211	GLU	-1	-0.923	-0.967	21.819	-12.047	-12.047	0.000	0.000	0.000	0.000
214	A	212	THR	0	-0.078	-0.037	25.146	0.603	0.603	0.000	0.000	0.000	0.000
215	A	213	VAL	0	-0.057	-0.035	21.251	0.291	0.291	0.000	0.000	0.000	0.000
216	A	214	PHE	0	-0.022	0.004	17.573	-0.520	-0.520	0.000	0.000	0.000	0.000
217	A	215	THR	0	-0.030	-0.033	23.054	0.742	0.742	0.000	0.000	0.000	0.000
218	A	216	GLU	-1	-1.002	-0.986	19.573	-15.668	-15.668	0.000	0.000	0.000	0.000
219	A	217	ILE	-1	-0.951	-0.963	23.711	-12.144	-12.144	0.000	0.000	0.000	0.000

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