FMO DATABASE

FMODB ID: 4649N

Calculation Name: 7EQD-M-Other547

Preferred Name:

Target Type:

Ligand Name: trans-geranyl bacteriochlorophyll a | cardiolipin | trans-geranyl bacteriopheophytin a | 2-azanyl-5-[(2~{e},6~{e},8~{e},10~{e},12~{e},14~{e},18~{e},22~{e},26~{e},30~{e},34~{e})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione | ubiquinone-10 | spirilloxanthin | (1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate | di-palmitoyl-3-sn-phosphatidylethanolamine | dodecyl-beta-d-maltoside | n-formylmethionine | fe (iii) ion

Ligand 3-letter code: 07D | CDL | 08I | RQ0 | U10 | CRT | PGV | PEF | LMT | FME | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7EQD

Chain ID: M

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3891958.72429
FMO2-HF: Nuclear repulsion	3774468.496591
FMO2-HF: Total energy	-117490.227699
FMO2-MP2: Total energy	-117837.550736

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-9.835	-4.052	1.454	-2.953	-4.284	0.008

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.046

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	5	GLN	0	0.066	0.032	2.487	-6.366	-0.894	1.451	-2.898	-4.026	0.008
4	A	6	ASN	0	-0.011	-0.012	4.688	-0.506	-0.422	-0.001	-0.013	-0.070	0.000
225	A	227	ARG	1	0.881	0.923	3.731	-7.234	-7.007	0.004	-0.042	-0.188	0.000
5	A	7	ILE	0	0.030	0.023	7.266	0.110	0.110	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.031	0.015	9.549	-0.395	-0.395	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.017	0.040	10.648	-0.926	-0.926	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.016	0.009	11.534	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.015	0.002	12.408	0.242	0.242	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.024	0.009	15.239	0.294	0.294	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.025	0.015	18.613	-0.084	-0.084	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.813	0.904	21.534	1.022	1.022	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.037	0.020	25.248	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.028	0.016	28.388	0.040	0.040	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.017	-0.007	30.807	0.014	0.014	0.000	0.000	0.000	0.000
16	A	18	HIS	0	0.050	0.031	31.314	0.013	0.013	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.043	-0.031	31.713	0.040	0.040	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.063	0.043	33.216	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.037	0.026	34.851	0.014	0.014	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.026	-0.026	37.340	0.032	0.032	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.017	0.017	40.852	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.845	0.913	44.589	0.026	0.026	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.017	0.007	46.030	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.070	0.044	48.004	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.071	0.037	45.155	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	28	PRO	0	-0.002	0.001	43.553	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.845	0.911	36.107	0.052	0.052	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.027	0.009	39.372	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.025	-0.009	37.292	0.012	0.012	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.906	0.964	36.621	0.137	0.137	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.022	0.015	32.382	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.081	0.058	31.586	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.020	-0.027	26.310	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.024	0.020	24.920	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.029	0.007	18.017	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	38	TRP	0	0.091	0.028	18.933	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.014	0.011	19.499	0.065	0.065	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.071	0.038	19.597	0.072	0.072	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.785	0.881	13.372	1.800	1.800	0.000	0.000	0.000	0.000
40	A	42	ILE	0	0.004	0.004	14.755	0.023	0.023	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.016	0.014	16.467	0.264	0.264	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.903	-0.939	18.266	-0.393	-0.393	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.005	-0.009	21.510	0.030	0.030	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.014	-0.008	23.310	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.011	0.003	26.746	0.080	0.080	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.002	0.013	29.519	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.003	0.001	31.441	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.037	0.004	34.929	0.029	0.029	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.005	-0.013	36.468	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.033	0.021	39.227	0.031	0.031	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.044	0.019	42.327	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.062	0.018	44.700	0.009	0.009	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.025	0.011	43.629	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.030	-0.014	42.868	0.018	0.018	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.002	0.005	43.566	0.006	0.006	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.029	0.012	46.463	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.064	-0.039	42.964	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.016	-0.009	40.369	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.013	0.020	44.383	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.009	-0.004	47.766	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.038	0.012	44.198	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.040	-0.019	44.884	0.008	0.008	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.024	0.004	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.004	-0.002	46.177	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.012	-0.005	41.921	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.902	-0.951	45.607	0.165	0.165	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.025	0.001	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.023	0.015	44.972	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.006	0.008	46.890	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.023	-0.025	47.549	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.031	-0.024	50.972	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.005	0.017	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.015	0.002	49.259	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.020	0.006	50.768	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.055	-0.033	50.999	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.005	0.000	49.653	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.027	-0.026	52.945	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	80	TRP	0	0.000	-0.007	53.328	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.005	0.021	52.661	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.040	0.002	48.814	0.014	0.014	0.000	0.000	0.000	0.000
81	A	83	MET	0	-0.011	-0.005	47.567	0.010	0.010	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.805	-0.868	47.644	0.244	0.244	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.019	0.010	43.974	0.019	0.019	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.021	-0.018	43.833	0.019	0.019	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.823	0.905	43.213	-0.219	-0.219	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.005	-0.034	44.129	0.029	0.029	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.026	0.005	38.620	0.021	0.021	0.000	0.000	0.000	0.000
88	A	90	PHE	0	-0.026	-0.015	36.943	0.009	0.009	0.000	0.000	0.000	0.000
89	A	91	TRP	0	0.056	0.007	41.359	0.020	0.020	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.041	0.001	44.527	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.028	-0.011	44.885	0.023	0.023	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.109	-0.025	46.989	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.834	-0.937	48.679	0.366	0.366	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.039	-0.015	49.608	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.009	0.002	52.386	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.045	0.015	56.009	0.011	0.011	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.027	-0.031	58.257	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.927	-0.962	59.273	0.219	0.219	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.028	-0.039	59.896	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.022	0.024	59.725	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.037	-0.032	56.115	0.008	0.008	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.020	0.000	58.847	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.055	-0.027	58.038	0.007	0.007	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.063	0.050	58.860	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.011	-0.004	60.642	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.044	-0.020	58.194	0.008	0.008	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.006	-0.004	57.378	0.008	0.008	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.864	-0.905	57.623	0.227	0.227	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.094	0.043	54.932	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.029	0.018	55.209	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	TRP	0	-0.022	-0.042	53.572	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.034	0.005	48.006	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	115	GLN	0	0.026	0.004	51.177	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.031	-0.009	52.784	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.014	0.013	48.611	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.090	0.035	47.869	0.009	0.009	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.022	0.012	48.440	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.002	-0.003	49.504	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.054	0.033	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.017	0.005	44.981	0.016	0.016	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.033	-0.023	46.142	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.068	-0.044	44.347	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.048	0.039	40.767	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.033	0.017	42.202	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.018	-0.007	44.439	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	128	TRP	0	0.030	0.004	35.817	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.003	-0.005	39.817	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.013	0.004	40.903	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.827	0.916	36.513	-0.219	-0.219	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.008	-0.007	33.493	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.036	0.016	37.941	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.958	0.962	40.191	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.832	0.938	36.761	-0.162	-0.162	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.076	0.044	36.006	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.907	0.951	37.128	-0.288	-0.288	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.070	-0.026	39.836	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.003	-0.011	33.799	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.901	0.964	36.439	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	141	MET	0	0.055	0.044	30.833	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.011	0.001	35.116	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.040	-0.025	35.505	0.009	0.009	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.088	0.043	33.117	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	145	THR	0	0.051	0.027	31.742	0.038	0.038	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.001	0.010	33.756	0.011	0.011	0.000	0.000	0.000	0.000
145	A	147	TRP	0	0.023	0.003	37.348	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.039	0.027	32.864	0.011	0.011	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.007	-0.004	34.941	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.001	-0.008	36.425	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	SER	0	0.015	0.005	36.321	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.016	0.008	35.152	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.034	-0.020	37.216	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.005	0.004	40.737	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.028	0.017	36.806	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.002	-0.005	40.256	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.007	-0.006	41.732	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.066	-0.027	43.541	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.008	-0.003	40.222	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.039	0.029	44.835	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.024	-0.027	46.816	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.009	-0.018	46.872	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.829	0.899	48.093	-0.426	-0.426	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.037	0.016	49.664	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.032	-0.013	52.753	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.071	-0.029	51.212	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.017	0.004	53.043	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.015	0.005	55.840	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.033	-0.033	56.217	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.004	-0.004	52.102	0.015	0.015	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.034	0.008	52.718	0.016	0.016	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.751	-0.839	49.795	0.410	0.410	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.029	-0.009	48.507	0.028	0.028	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.008	0.004	42.594	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.033	0.018	45.435	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.062	-0.036	43.975	0.023	0.023	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.087	0.024	43.440	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.089	-0.014	37.400	0.028	0.028	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.030	0.000	37.178	0.040	0.040	0.000	0.000	0.000	0.000
178	A	180	PRO	0	0.066	0.037	41.212	0.021	0.021	0.000	0.000	0.000	0.000
179	A	181	HIS	0	-0.034	-0.009	37.595	0.036	0.036	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.017	0.003	36.502	0.027	0.027	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.888	-0.952	40.362	0.513	0.513	0.000	0.000	0.000	0.000
182	A	184	TRP	0	-0.036	0.000	42.109	0.013	0.013	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.036	-0.037	38.880	0.010	0.010	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.059	-0.024	41.806	0.011	0.011	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.020	-0.017	43.024	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.054	0.025	44.497	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.041	-0.027	42.000	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.035	-0.020	44.627	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.024	-0.008	47.389	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.014	-0.017	47.527	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.000	0.006	48.236	0.013	0.013	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.007	-0.014	42.403	0.038	0.038	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.086	0.027	40.351	0.013	0.013	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.035	-0.018	35.901	0.026	0.026	0.000	0.000	0.000	0.000
195	A	197	TYR	0	0.005	-0.002	40.272	0.027	0.027	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.006	0.018	42.232	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.005	0.009	41.008	0.042	0.042	0.000	0.000	0.000	0.000
198	A	200	PHE	0	-0.012	-0.020	39.800	0.041	0.041	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.050	0.029	36.807	0.021	0.021	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.035	-0.003	36.472	0.062	0.062	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.014	-0.007	35.021	0.068	0.068	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.038	-0.014	34.254	0.061	0.061	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.056	0.021	31.366	0.063	0.063	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.003	0.010	30.555	0.099	0.099	0.000	0.000	0.000	0.000
205	A	207	PHE	0	-0.024	-0.022	29.665	0.096	0.096	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.005	0.006	28.295	0.065	0.065	0.000	0.000	0.000	0.000
207	A	209	TYR	0	0.002	-0.015	26.119	0.112	0.112	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.034	0.014	24.876	0.163	0.163	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.045	-0.020	24.889	0.122	0.122	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.000	0.001	22.416	0.096	0.096	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.009	0.008	20.235	0.235	0.235	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.021	0.004	20.025	0.233	0.233	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.033	-0.022	20.447	0.098	0.098	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.032	0.026	16.515	0.144	0.144	0.000	0.000	0.000	0.000
215	A	217	MET	0	-0.025	-0.010	15.687	0.368	0.368	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.072	-0.023	16.368	0.315	0.315	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.054	0.026	15.872	0.027	0.027	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.016	0.003	11.926	0.192	0.192	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.015	-0.015	11.930	0.498	0.498	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.032	-0.018	13.545	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.010	0.004	9.613	-0.323	-0.323	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.014	0.023	9.017	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.037	-0.020	9.992	-0.513	-0.513	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.023	-0.007	10.043	-0.932	-0.932	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.049	-0.019	10.975	-0.426	-0.426	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.001	-0.001	14.374	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.004	-0.015	15.170	0.014	0.014	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.859	-0.942	14.904	0.265	0.265	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.891	0.968	16.780	0.245	0.245	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.745	-0.882	19.714	1.190	1.190	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.003	-0.018	21.756	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.859	-0.919	22.857	-0.134	-0.134	0.000	0.000	0.000	0.000
234	A	236	GLN	0	-0.007	-0.017	19.219	0.076	0.076	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.106	-0.043	23.311	0.078	0.078	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.072	-0.036	26.517	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.897	-0.951	26.804	0.090	0.090	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.835	0.923	23.862	-0.510	-0.510	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.089	0.047	21.363	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.001	-0.029	17.280	0.181	0.181	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.012	0.002	16.423	0.216	0.216	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.044	0.014	17.352	0.287	0.287	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.846	-0.895	20.363	0.749	0.749	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.930	0.960	14.338	-0.848	-0.848	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.015	0.018	17.070	0.295	0.295	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.026	-0.013	17.907	0.124	0.124	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.007	-0.018	19.707	0.028	0.028	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.000	0.014	14.330	0.090	0.090	0.000	0.000	0.000	0.000
249	A	251	TRP	0	0.006	-0.017	16.849	0.031	0.031	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.901	0.952	20.620	-1.223	-1.223	0.000	0.000	0.000	0.000
251	A	253	TRP	0	-0.033	-0.029	18.024	-0.081	-0.081	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.016	0.002	18.263	0.060	0.060	0.000	0.000	0.000	0.000
253	A	255	MET	0	-0.038	-0.005	20.634	0.042	0.042	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.028	0.031	23.791	-0.141	-0.141	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.071	-0.043	26.146	-0.133	-0.133	0.000	0.000	0.000	0.000
256	A	258	ASN	0	0.019	0.003	23.647	0.116	0.116	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.012	0.017	24.270	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.011	-0.003	24.809	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	261	MET	0	0.049	0.030	18.810	0.090	0.090	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.785	-0.872	23.802	0.683	0.683	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.068	0.013	27.191	0.064	0.064	0.000	0.000	0.000	0.000
262	A	264	ILE	0	0.031	0.021	21.808	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	265	HIS	1	0.815	0.894	22.195	-1.028	-1.028	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.813	0.884	26.310	-0.680	-0.680	0.000	0.000	0.000	0.000
265	A	267	TRP	0	0.015	0.016	26.619	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.033	0.016	24.814	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.076	-0.047	26.796	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.031	-0.004	30.145	-0.041	-0.041	0.000	0.000	0.000	0.000
269	A	271	PHE	0	0.017	0.025	28.253	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.028	0.017	28.937	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.017	-0.010	30.666	-0.049	-0.049	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.008	0.001	33.819	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	275	CYS	0	-0.047	0.015	31.609	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.041	0.035	33.765	-0.048	-0.048	0.000	0.000	0.000	0.000
275	A	277	PHE	0	0.005	0.005	36.109	-0.038	-0.038	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.034	-0.043	36.634	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	279	GLY	0	0.086	0.044	37.809	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.020	-0.012	39.058	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.012	0.009	41.892	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.013	-0.002	42.307	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.007	0.005	42.335	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.024	-0.019	44.998	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.005	0.017	46.734	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	286	THR	0	-0.003	0.027	46.517	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.018	0.002	49.045	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.047	-0.025	51.395	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.056	-0.028	51.678	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	290	VAL	0	-0.039	-0.020	49.483	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.845	-0.916	50.979	0.393	0.393	0.000	0.000	0.000	0.000
290	A	292	ASN	0	0.013	-0.005	50.566	0.018	0.018	0.000	0.000	0.000	0.000
291	A	293	TRP	0	0.034	-0.012	45.826	0.008	0.008	0.000	0.000	0.000	0.000
292	A	294	PHE	0	-0.014	0.014	46.736	0.022	0.022	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.860	-0.935	48.422	0.450	0.450	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.041	-0.021	45.593	0.006	0.006	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.021	-0.012	47.108	0.005	0.005	0.000	0.000	0.000	0.000
296	A	298	VAL	0	0.027	0.015	47.830	0.013	0.013	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.863	0.941	50.718	-0.442	-0.442	0.000	0.000	0.000	0.000
298	A	300	HIS	0	-0.066	-0.040	48.230	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.004	0.014	47.980	0.018	0.018	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.053	-0.023	42.458	0.026	0.026	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.004	0.003	44.419	0.029	0.029	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.062	-0.046	46.289	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.051	-0.017	48.954	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	306	PRO	-1	-0.913	-0.936	50.992	0.432	0.432	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)